data_25508 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25508 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments and structure of Probable Fe(2+)-trafficking protein from Burkholderia pseudomallei 1710b. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-26 _Entry.Accession_date 2015-02-26 _Entry.Last_release_date 2015-03-23 _Entry.Original_release_date 2015-03-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Changyan Tang . . . 25508 2 Fan Yang . . . 25508 3 'Ravi P' Barnwal . . . 25508 4 Gabriele Barnwal . . . 25508 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Seattle Structural Genomics Center for Infectious Disease' . 25508 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25508 'Fe(2+)-trafficking protein' . 25508 'Burkholderia pseudomallei' . 25508 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25508 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 492 25508 '13C chemical shifts' 361 25508 '15N chemical shifts' 93 25508 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-03-23 2015-02-26 original author . 25508 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MZY 'BMRB Entry Tracking System' 25508 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25508 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H, 13C, and 15N Chemical Shift Assignments and structure of Probable Fe(2+)-trafficking protein from Burkholderia pseudomallei 1710b.' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Changyan Tang . . . 25508 1 2 Fan Yang . . . 25508 1 3 'Ravi P' Barnwal . . . 25508 1 4 Gabriele Barnwal . . . 25508 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25508 _Assembly.ID 1 _Assembly.Name 'Probable Fe(2+)-trafficking protein from Burkholderia pseudomallei 1710b' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25508 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25508 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MARMIHCAKLGKEAEGLDFP PLPGELGKRLYESVSKQAWQ DWLKQQTMLINENRLNMADP RARQYLMKQTEKYFFGEGAD QASGYVPPAQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10388.955 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MZY . "1h, 13c, And 15n Chemical Shift Assignments And Structure Of Probable Fe(2+)-trafficking Protein From Burkholderia Pseudomallei" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 2 no EMBL CAH36329 . "conserved hypothetical protein [Burkholderia pseudomallei K96243]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 3 no EMBL CDU28980 . "Probable Fe(2+)-trafficking protein [Burkholderia pseudomallei]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 4 no EMBL CFB53393 . "fe trafficking protein [Burkholderia pseudomallei]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 5 no EMBL CFD92754 . "fe trafficking protein [Burkholderia pseudomallei]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 6 no EMBL CFD97247 . "fe trafficking protein [Burkholderia pseudomallei]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 7 no GB AAU48201 . "conserved hypothetical protein [Burkholderia mallei ATCC 23344]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 8 no GB ABA48438 . "conserved hypothetical protein [Burkholderia pseudomallei 1710b]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 9 no GB ABC36777 . "Protein of unknown function (DUF495) family [Burkholderia thailandensis E264]" . . . . . 98.90 91 97.78 98.89 1.18e-57 . . . . 25508 1 10 no GB ABM51451 . "conserved hypothetical protein [Burkholderia mallei SAVP1]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 11 no GB ABN02014 . "conserved hypothetical protein [Burkholderia mallei NCTC 10229]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 12 no REF WP_004193961 . "MULTISPECIES: Fe(2+)-trafficking protein [Burkholderia]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 13 no REF WP_004539654 . "iron transporter [Burkholderia sp. TSV202]" . . . . . 96.70 88 100.00 100.00 6.96e-58 . . . . 25508 1 14 no REF WP_009890128 . "Fe(2+)-trafficking protein [Burkholderia thailandensis]" . . . . . 98.90 91 97.78 98.89 1.18e-57 . . . . 25508 1 15 no REF YP_103370 . "hypothetical protein BMA1752 [Burkholderia mallei ATCC 23344]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 16 no REF YP_108922 . "hypothetical protein BPSL2326 [Burkholderia pseudomallei K96243]" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 17 no SP A1V5R9 . "RecName: Full=Probable Fe(2+)-trafficking protein" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 18 no SP A2SAN1 . "RecName: Full=Probable Fe(2+)-trafficking protein" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 19 no SP A3MLE3 . "RecName: Full=Probable Fe(2+)-trafficking protein" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 20 no SP A3NBE8 . "RecName: Full=Probable Fe(2+)-trafficking protein" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 21 no SP A3NX81 . "RecName: Full=Probable Fe(2+)-trafficking protein" . . . . . 100.00 91 100.00 100.00 3.68e-60 . . . . 25508 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25508 1 2 2 ALA . 25508 1 3 3 ARG . 25508 1 4 4 MET . 25508 1 5 5 ILE . 25508 1 6 6 HIS . 25508 1 7 7 CYS . 25508 1 8 8 ALA . 25508 1 9 9 LYS . 25508 1 10 10 LEU . 25508 1 11 11 GLY . 25508 1 12 12 LYS . 25508 1 13 13 GLU . 25508 1 14 14 ALA . 25508 1 15 15 GLU . 25508 1 16 16 GLY . 25508 1 17 17 LEU . 25508 1 18 18 ASP . 25508 1 19 19 PHE . 25508 1 20 20 PRO . 25508 1 21 21 PRO . 25508 1 22 22 LEU . 25508 1 23 23 PRO . 25508 1 24 24 GLY . 25508 1 25 25 GLU . 25508 1 26 26 LEU . 25508 1 27 27 GLY . 25508 1 28 28 LYS . 25508 1 29 29 ARG . 25508 1 30 30 LEU . 25508 1 31 31 TYR . 25508 1 32 32 GLU . 25508 1 33 33 SER . 25508 1 34 34 VAL . 25508 1 35 35 SER . 25508 1 36 36 LYS . 25508 1 37 37 GLN . 25508 1 38 38 ALA . 25508 1 39 39 TRP . 25508 1 40 40 GLN . 25508 1 41 41 ASP . 25508 1 42 42 TRP . 25508 1 43 43 LEU . 25508 1 44 44 LYS . 25508 1 45 45 GLN . 25508 1 46 46 GLN . 25508 1 47 47 THR . 25508 1 48 48 MET . 25508 1 49 49 LEU . 25508 1 50 50 ILE . 25508 1 51 51 ASN . 25508 1 52 52 GLU . 25508 1 53 53 ASN . 25508 1 54 54 ARG . 25508 1 55 55 LEU . 25508 1 56 56 ASN . 25508 1 57 57 MET . 25508 1 58 58 ALA . 25508 1 59 59 ASP . 25508 1 60 60 PRO . 25508 1 61 61 ARG . 25508 1 62 62 ALA . 25508 1 63 63 ARG . 25508 1 64 64 GLN . 25508 1 65 65 TYR . 25508 1 66 66 LEU . 25508 1 67 67 MET . 25508 1 68 68 LYS . 25508 1 69 69 GLN . 25508 1 70 70 THR . 25508 1 71 71 GLU . 25508 1 72 72 LYS . 25508 1 73 73 TYR . 25508 1 74 74 PHE . 25508 1 75 75 PHE . 25508 1 76 76 GLY . 25508 1 77 77 GLU . 25508 1 78 78 GLY . 25508 1 79 79 ALA . 25508 1 80 80 ASP . 25508 1 81 81 GLN . 25508 1 82 82 ALA . 25508 1 83 83 SER . 25508 1 84 84 GLY . 25508 1 85 85 TYR . 25508 1 86 86 VAL . 25508 1 87 87 PRO . 25508 1 88 88 PRO . 25508 1 89 89 ALA . 25508 1 90 90 GLN . 25508 1 91 91 GLY . 25508 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25508 1 . ALA 2 2 25508 1 . ARG 3 3 25508 1 . MET 4 4 25508 1 . ILE 5 5 25508 1 . HIS 6 6 25508 1 . CYS 7 7 25508 1 . ALA 8 8 25508 1 . LYS 9 9 25508 1 . LEU 10 10 25508 1 . GLY 11 11 25508 1 . LYS 12 12 25508 1 . GLU 13 13 25508 1 . ALA 14 14 25508 1 . GLU 15 15 25508 1 . GLY 16 16 25508 1 . LEU 17 17 25508 1 . ASP 18 18 25508 1 . PHE 19 19 25508 1 . PRO 20 20 25508 1 . PRO 21 21 25508 1 . LEU 22 22 25508 1 . PRO 23 23 25508 1 . GLY 24 24 25508 1 . GLU 25 25 25508 1 . LEU 26 26 25508 1 . GLY 27 27 25508 1 . LYS 28 28 25508 1 . ARG 29 29 25508 1 . LEU 30 30 25508 1 . TYR 31 31 25508 1 . GLU 32 32 25508 1 . SER 33 33 25508 1 . VAL 34 34 25508 1 . SER 35 35 25508 1 . LYS 36 36 25508 1 . GLN 37 37 25508 1 . ALA 38 38 25508 1 . TRP 39 39 25508 1 . GLN 40 40 25508 1 . ASP 41 41 25508 1 . TRP 42 42 25508 1 . LEU 43 43 25508 1 . LYS 44 44 25508 1 . GLN 45 45 25508 1 . GLN 46 46 25508 1 . THR 47 47 25508 1 . MET 48 48 25508 1 . LEU 49 49 25508 1 . ILE 50 50 25508 1 . ASN 51 51 25508 1 . GLU 52 52 25508 1 . ASN 53 53 25508 1 . ARG 54 54 25508 1 . LEU 55 55 25508 1 . ASN 56 56 25508 1 . MET 57 57 25508 1 . ALA 58 58 25508 1 . ASP 59 59 25508 1 . PRO 60 60 25508 1 . ARG 61 61 25508 1 . ALA 62 62 25508 1 . ARG 63 63 25508 1 . GLN 64 64 25508 1 . TYR 65 65 25508 1 . LEU 66 66 25508 1 . MET 67 67 25508 1 . LYS 68 68 25508 1 . GLN 69 69 25508 1 . THR 70 70 25508 1 . GLU 71 71 25508 1 . LYS 72 72 25508 1 . TYR 73 73 25508 1 . PHE 74 74 25508 1 . PHE 75 75 25508 1 . GLY 76 76 25508 1 . GLU 77 77 25508 1 . GLY 78 78 25508 1 . ALA 79 79 25508 1 . ASP 80 80 25508 1 . GLN 81 81 25508 1 . ALA 82 82 25508 1 . SER 83 83 25508 1 . GLY 84 84 25508 1 . TYR 85 85 25508 1 . VAL 86 86 25508 1 . PRO 87 87 25508 1 . PRO 88 88 25508 1 . ALA 89 89 25508 1 . GLN 90 90 25508 1 . GLY 91 91 25508 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25508 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 320372 organism . 'Burkholderia pseudomallei 1710b' b-proteobacteria . . Bacteria . Burkholderia pseudomallei 1710b . . . . . . . . . . . . . . . . . . . . 25508 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25508 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28-AVA . . . . . . 25508 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25508 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Probable Fe(2+)-trafficking protein' '[U-95% 13C; U-95% 15N]' . . 1 $entity . . 1 . . mM . . . . 25508 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25508 1 3 H2O 'natural abundance' . . . . . . 10 . . % . . . . 25508 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25508 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 298 . K 25508 1 pH 6.5 . pH 25508 1 pressure 1 . atm 25508 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25508 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25508 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25508 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25508 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25508 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25508 2 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 25508 _Software.ID 3 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25508 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25508 3 'data analysis' 25508 3 'peak picking' 25508 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25508 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25508 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25508 4 refinement 25508 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25508 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25508 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25508 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25508 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25508 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25508 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AMX . 500 . . . 25508 1 2 spectrometer_2 Bruker Avance . 800 . . . 25508 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25508 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25508 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25508 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25508 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25508 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25508 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25508 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25508 1 2 '2D 1H-13C HSQC' . . . 25508 1 3 '3D CBCA(CO)NH' . . . 25508 1 4 '3D HNCACB' . . . 25508 1 5 '3D HCCH-TOCSY' . . . 25508 1 6 '3D HNCO' . . . 25508 1 8 '3D HBHA(CO)NH' . . . 25508 1 7 '3D H(CCO)NH' . . . 25508 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CCPNMR . . 25508 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.474 0.006 . 1 . . . A 1 MET HA . 25508 1 2 . 1 1 1 1 MET HB2 H 1 2.061 0.002 . 2 . . . A 1 MET HB2 . 25508 1 3 . 1 1 1 1 MET HB3 H 1 1.928 0.001 . 2 . . . A 1 MET HB3 . 25508 1 4 . 1 1 1 1 MET HG2 H 1 2.485 0.000 . 2 . . . A 1 MET HG2 . 25508 1 5 . 1 1 1 1 MET HG3 H 1 2.562 0.008 . 2 . . . A 1 MET HG3 . 25508 1 6 . 1 1 1 1 MET C C 13 175.607 0.000 . 1 . . . A 1 MET C . 25508 1 7 . 1 1 1 1 MET CA C 13 55.096 0.025 . 1 . . . A 1 MET CA . 25508 1 8 . 1 1 1 1 MET CB C 13 32.978 0.069 . 1 . . . A 1 MET CB . 25508 1 9 . 1 1 1 1 MET CG C 13 32.063 0.018 . 1 . . . A 1 MET CG . 25508 1 10 . 1 1 1 1 MET N N 15 122.244 0.032 . 1 . . . A 1 MET N . 25508 1 11 . 1 1 2 2 ALA H H 1 8.203 0.001 . 1 . . . A 2 ALA H . 25508 1 12 . 1 1 2 2 ALA HA H 1 4.204 0.000 . 1 . . . A 2 ALA HA . 25508 1 13 . 1 1 2 2 ALA HB1 H 1 1.254 0.006 . 1 . . . A 2 ALA MB . 25508 1 14 . 1 1 2 2 ALA HB2 H 1 1.254 0.006 . 1 . . . A 2 ALA MB . 25508 1 15 . 1 1 2 2 ALA HB3 H 1 1.254 0.006 . 1 . . . A 2 ALA MB . 25508 1 16 . 1 1 2 2 ALA C C 13 176.764 0.000 . 1 . . . A 2 ALA C . 25508 1 17 . 1 1 2 2 ALA CA C 13 52.280 0.013 . 1 . . . A 2 ALA CA . 25508 1 18 . 1 1 2 2 ALA CB C 13 19.494 0.039 . 1 . . . A 2 ALA CB . 25508 1 19 . 1 1 2 2 ALA N N 15 125.581 0.065 . 1 . . . A 2 ALA N . 25508 1 20 . 1 1 3 3 ARG H H 1 8.649 0.001 . 1 . . . A 3 ARG H . 25508 1 21 . 1 1 3 3 ARG HA H 1 4.247 0.000 . 1 . . . A 3 ARG HA . 25508 1 22 . 1 1 3 3 ARG HB2 H 1 1.735 0.000 . 2 . . . A 3 ARG HB2 . 25508 1 23 . 1 1 3 3 ARG HB3 H 1 1.545 0.000 . 2 . . . A 3 ARG HB3 . 25508 1 24 . 1 1 3 3 ARG HG2 H 1 1.479 0.000 . 2 . . . A 3 ARG HG2 . 25508 1 25 . 1 1 3 3 ARG HG3 H 1 1.183 0.000 . 2 . . . A 3 ARG HG3 . 25508 1 26 . 1 1 3 3 ARG HD2 H 1 3.204 0.000 . 2 . . . A 3 ARG HD2 . 25508 1 27 . 1 1 3 3 ARG HD3 H 1 3.097 0.000 . 2 . . . A 3 ARG HD3 . 25508 1 28 . 1 1 3 3 ARG C C 13 174.914 0.000 . 1 . . . A 3 ARG C . 25508 1 29 . 1 1 3 3 ARG CA C 13 55.678 0.020 . 1 . . . A 3 ARG CA . 25508 1 30 . 1 1 3 3 ARG CB C 13 31.276 0.013 . 1 . . . A 3 ARG CB . 25508 1 31 . 1 1 3 3 ARG CG C 13 28.135 0.000 . 1 . . . A 3 ARG CG . 25508 1 32 . 1 1 3 3 ARG CD C 13 43.491 0.000 . 1 . . . A 3 ARG CD . 25508 1 33 . 1 1 3 3 ARG N N 15 123.058 0.026 . 1 . . . A 3 ARG N . 25508 1 34 . 1 1 4 4 MET H H 1 8.427 0.001 . 1 . . . A 4 MET H . 25508 1 35 . 1 1 4 4 MET HA H 1 4.966 0.000 . 1 . . . A 4 MET HA . 25508 1 36 . 1 1 4 4 MET HB2 H 1 1.919 0.000 . 2 . . . A 4 MET HB2 . 25508 1 37 . 1 1 4 4 MET HB3 H 1 1.659 0.000 . 2 . . . A 4 MET HB3 . 25508 1 38 . 1 1 4 4 MET HG2 H 1 2.399 0.000 . 2 . . . A 4 MET HG2 . 25508 1 39 . 1 1 4 4 MET HG3 H 1 2.558 0.000 . 2 . . . A 4 MET HG3 . 25508 1 40 . 1 1 4 4 MET C C 13 176.144 0.000 . 1 . . . A 4 MET C . 25508 1 41 . 1 1 4 4 MET CA C 13 53.311 0.015 . 1 . . . A 4 MET CA . 25508 1 42 . 1 1 4 4 MET CB C 13 32.120 0.025 . 1 . . . A 4 MET CB . 25508 1 43 . 1 1 4 4 MET CG C 13 32.245 0.000 . 1 . . . A 4 MET CG . 25508 1 44 . 1 1 4 4 MET N N 15 125.010 0.048 . 1 . . . A 4 MET N . 25508 1 45 . 1 1 5 5 ILE H H 1 8.860 0.002 . 1 . . . A 5 ILE H . 25508 1 46 . 1 1 5 5 ILE HA H 1 4.623 0.001 . 1 . . . A 5 ILE HA . 25508 1 47 . 1 1 5 5 ILE HB H 1 1.735 0.008 . 1 . . . A 5 ILE HB . 25508 1 48 . 1 1 5 5 ILE HG12 H 1 0.793 0.003 . 2 . . . A 5 ILE HG12 . 25508 1 49 . 1 1 5 5 ILE HG13 H 1 1.028 0.000 . 2 . . . A 5 ILE HG13 . 25508 1 50 . 1 1 5 5 ILE HG21 H 1 0.645 0.000 . 1 . . . A 5 ILE MG . 25508 1 51 . 1 1 5 5 ILE HG22 H 1 0.645 0.000 . 1 . . . A 5 ILE MG . 25508 1 52 . 1 1 5 5 ILE HG23 H 1 0.645 0.000 . 1 . . . A 5 ILE MG . 25508 1 53 . 1 1 5 5 ILE HD11 H 1 0.464 0.000 . 1 . . . A 5 ILE MD . 25508 1 54 . 1 1 5 5 ILE HD12 H 1 0.464 0.000 . 1 . . . A 5 ILE MD . 25508 1 55 . 1 1 5 5 ILE HD13 H 1 0.464 0.000 . 1 . . . A 5 ILE MD . 25508 1 56 . 1 1 5 5 ILE C C 13 174.207 0.000 . 1 . . . A 5 ILE C . 25508 1 57 . 1 1 5 5 ILE CA C 13 58.353 0.056 . 1 . . . A 5 ILE CA . 25508 1 58 . 1 1 5 5 ILE CB C 13 42.910 0.047 . 1 . . . A 5 ILE CB . 25508 1 59 . 1 1 5 5 ILE CG1 C 13 26.173 0.000 . 1 . . . A 5 ILE CG1 . 25508 1 60 . 1 1 5 5 ILE CG2 C 13 19.787 0.000 . 1 . . . A 5 ILE CG2 . 25508 1 61 . 1 1 5 5 ILE CD1 C 13 14.398 0.000 . 1 . . . A 5 ILE CD1 . 25508 1 62 . 1 1 5 5 ILE N N 15 117.850 0.041 . 1 . . . A 5 ILE N . 25508 1 63 . 1 1 6 6 HIS H H 1 8.506 0.003 . 1 . . . A 6 HIS H . 25508 1 64 . 1 1 6 6 HIS HA H 1 4.301 0.001 . 1 . . . A 6 HIS HA . 25508 1 65 . 1 1 6 6 HIS HB2 H 1 3.111 0.005 . 2 . . . A 6 HIS HB2 . 25508 1 66 . 1 1 6 6 HIS HB3 H 1 2.875 0.009 . 2 . . . A 6 HIS HB3 . 25508 1 67 . 1 1 6 6 HIS HD2 H 1 6.851 0.000 . 1 . . . A 6 HIS HD2 . 25508 1 68 . 1 1 6 6 HIS HE1 H 1 7.947 0.000 . 1 . . . A 6 HIS HE1 . 25508 1 69 . 1 1 6 6 HIS C C 13 173.087 0.000 . 1 . . . A 6 HIS C . 25508 1 70 . 1 1 6 6 HIS CA C 13 56.131 0.051 . 1 . . . A 6 HIS CA . 25508 1 71 . 1 1 6 6 HIS CB C 13 28.508 0.029 . 1 . . . A 6 HIS CB . 25508 1 72 . 1 1 6 6 HIS CD2 C 13 119.395 0.000 . 1 . . . A 6 HIS CD2 . 25508 1 73 . 1 1 6 6 HIS CE1 C 13 136.443 0.000 . 1 . . . A 6 HIS CE1 . 25508 1 74 . 1 1 6 6 HIS N N 15 120.378 0.030 . 1 . . . A 6 HIS N . 25508 1 75 . 1 1 7 7 CYS H H 1 7.873 0.002 . 1 . . . A 7 CYS H . 25508 1 76 . 1 1 7 7 CYS HA H 1 4.154 0.000 . 1 . . . A 7 CYS HA . 25508 1 77 . 1 1 7 7 CYS HB2 H 1 2.732 0.000 . 2 . . . A 7 CYS HB2 . 25508 1 78 . 1 1 7 7 CYS HB3 H 1 2.958 0.000 . 2 . . . A 7 CYS HB3 . 25508 1 79 . 1 1 7 7 CYS C C 13 177.621 0.000 . 1 . . . A 7 CYS C . 25508 1 80 . 1 1 7 7 CYS CA C 13 61.346 0.009 . 1 . . . A 7 CYS CA . 25508 1 81 . 1 1 7 7 CYS CB C 13 31.004 0.029 . 1 . . . A 7 CYS CB . 25508 1 82 . 1 1 7 7 CYS N N 15 131.021 0.037 . 1 . . . A 7 CYS N . 25508 1 83 . 1 1 8 8 ALA H H 1 9.543 0.001 . 1 . . . A 8 ALA H . 25508 1 84 . 1 1 8 8 ALA HA H 1 4.229 0.000 . 1 . . . A 8 ALA HA . 25508 1 85 . 1 1 8 8 ALA HB1 H 1 1.566 0.000 . 1 . . . A 8 ALA MB . 25508 1 86 . 1 1 8 8 ALA HB2 H 1 1.566 0.000 . 1 . . . A 8 ALA MB . 25508 1 87 . 1 1 8 8 ALA HB3 H 1 1.566 0.000 . 1 . . . A 8 ALA MB . 25508 1 88 . 1 1 8 8 ALA C C 13 178.608 0.000 . 1 . . . A 8 ALA C . 25508 1 89 . 1 1 8 8 ALA CA C 13 54.478 0.012 . 1 . . . A 8 ALA CA . 25508 1 90 . 1 1 8 8 ALA CB C 13 19.264 0.037 . 1 . . . A 8 ALA CB . 25508 1 91 . 1 1 8 8 ALA N N 15 133.325 0.031 . 1 . . . A 8 ALA N . 25508 1 92 . 1 1 9 9 LYS H H 1 9.739 0.002 . 1 . . . A 9 LYS H . 25508 1 93 . 1 1 9 9 LYS CA C 13 56.353 0.000 . 1 . . . A 9 LYS CA . 25508 1 94 . 1 1 9 9 LYS CB C 13 33.619 0.000 . 1 . . . A 9 LYS CB . 25508 1 95 . 1 1 9 9 LYS N N 15 122.128 0.027 . 1 . . . A 9 LYS N . 25508 1 96 . 1 1 10 10 LEU HA H 1 4.194 0.000 . 1 . . . A 10 LEU HA . 25508 1 97 . 1 1 10 10 LEU HB2 H 1 1.418 0.000 . 2 . . . A 10 LEU HB2 . 25508 1 98 . 1 1 10 10 LEU HB3 H 1 1.714 0.000 . 2 . . . A 10 LEU HB3 . 25508 1 99 . 1 1 10 10 LEU HG H 1 2.072 0.000 . 1 . . . A 10 LEU HG . 25508 1 100 . 1 1 10 10 LEU HD11 H 1 0.824 0.000 . 2 . . . A 10 LEU MD1 . 25508 1 101 . 1 1 10 10 LEU HD12 H 1 0.824 0.000 . 2 . . . A 10 LEU MD1 . 25508 1 102 . 1 1 10 10 LEU HD13 H 1 0.824 0.000 . 2 . . . A 10 LEU MD1 . 25508 1 103 . 1 1 10 10 LEU HD21 H 1 0.809 0.000 . 2 . . . A 10 LEU MD2 . 25508 1 104 . 1 1 10 10 LEU HD22 H 1 0.809 0.000 . 2 . . . A 10 LEU MD2 . 25508 1 105 . 1 1 10 10 LEU HD23 H 1 0.809 0.000 . 2 . . . A 10 LEU MD2 . 25508 1 106 . 1 1 10 10 LEU C C 13 178.870 0.000 . 1 . . . A 10 LEU C . 25508 1 107 . 1 1 10 10 LEU CA C 13 55.934 0.000 . 1 . . . A 10 LEU CA . 25508 1 108 . 1 1 10 10 LEU CB C 13 42.693 0.000 . 1 . . . A 10 LEU CB . 25508 1 109 . 1 1 10 10 LEU CG C 13 28.110 0.000 . 1 . . . A 10 LEU CG . 25508 1 110 . 1 1 10 10 LEU CD1 C 13 22.102 0.000 . 2 . . . A 10 LEU CD1 . 25508 1 111 . 1 1 10 10 LEU CD2 C 13 25.695 0.000 . 2 . . . A 10 LEU CD2 . 25508 1 112 . 1 1 11 11 GLY H H 1 8.258 0.001 . 1 . . . A 11 GLY H . 25508 1 113 . 1 1 11 11 GLY HA2 H 1 3.749 0.000 . 2 . . . A 11 GLY HA2 . 25508 1 114 . 1 1 11 11 GLY HA3 H 1 3.797 0.016 . 2 . . . A 11 GLY HA3 . 25508 1 115 . 1 1 11 11 GLY C C 13 173.268 0.000 . 1 . . . A 11 GLY C . 25508 1 116 . 1 1 11 11 GLY CA C 13 46.756 0.013 . 1 . . . A 11 GLY CA . 25508 1 117 . 1 1 11 11 GLY N N 15 107.385 0.062 . 1 . . . A 11 GLY N . 25508 1 118 . 1 1 12 12 LYS H H 1 6.772 0.006 . 1 . . . A 12 LYS H . 25508 1 119 . 1 1 12 12 LYS HA H 1 4.547 0.000 . 1 . . . A 12 LYS HA . 25508 1 120 . 1 1 12 12 LYS HB2 H 1 1.671 0.000 . 2 . . . A 12 LYS HB2 . 25508 1 121 . 1 1 12 12 LYS HB3 H 1 1.846 0.000 . 2 . . . A 12 LYS HB3 . 25508 1 122 . 1 1 12 12 LYS HG3 H 1 1.040 0.000 . 2 . . . A 12 LYS HG3 . 25508 1 123 . 1 1 12 12 LYS HD3 H 1 1.600 0.000 . 2 . . . A 12 LYS HD3 . 25508 1 124 . 1 1 12 12 LYS HE3 H 1 2.885 0.000 . 2 . . . A 12 LYS HE3 . 25508 1 125 . 1 1 12 12 LYS C C 13 173.822 0.000 . 1 . . . A 12 LYS C . 25508 1 126 . 1 1 12 12 LYS CA C 13 53.523 0.006 . 1 . . . A 12 LYS CA . 25508 1 127 . 1 1 12 12 LYS CB C 13 35.156 0.001 . 1 . . . A 12 LYS CB . 25508 1 128 . 1 1 12 12 LYS CG C 13 22.295 0.000 . 1 . . . A 12 LYS CG . 25508 1 129 . 1 1 12 12 LYS CD C 13 29.305 0.000 . 1 . . . A 12 LYS CD . 25508 1 130 . 1 1 12 12 LYS CE C 13 42.031 0.000 . 1 . . . A 12 LYS CE . 25508 1 131 . 1 1 12 12 LYS N N 15 112.456 0.025 . 1 . . . A 12 LYS N . 25508 1 132 . 1 1 13 13 GLU H H 1 8.402 0.002 . 1 . . . A 13 GLU H . 25508 1 133 . 1 1 13 13 GLU HA H 1 4.874 0.000 . 1 . . . A 13 GLU HA . 25508 1 134 . 1 1 13 13 GLU HB2 H 1 1.814 0.000 . 2 . . . A 13 GLU HB2 . 25508 1 135 . 1 1 13 13 GLU HG3 H 1 1.999 0.000 . 2 . . . A 13 GLU HG3 . 25508 1 136 . 1 1 13 13 GLU C C 13 176.290 0.000 . 1 . . . A 13 GLU C . 25508 1 137 . 1 1 13 13 GLU CA C 13 56.291 0.044 . 1 . . . A 13 GLU CA . 25508 1 138 . 1 1 13 13 GLU CB C 13 29.827 0.015 . 1 . . . A 13 GLU CB . 25508 1 139 . 1 1 13 13 GLU CG C 13 37.501 0.000 . 1 . . . A 13 GLU CG . 25508 1 140 . 1 1 13 13 GLU N N 15 121.058 0.056 . 1 . . . A 13 GLU N . 25508 1 141 . 1 1 14 14 ALA H H 1 9.330 0.001 . 1 . . . A 14 ALA H . 25508 1 142 . 1 1 14 14 ALA HA H 1 4.514 0.000 . 1 . . . A 14 ALA HA . 25508 1 143 . 1 1 14 14 ALA HB1 H 1 1.385 0.000 . 1 . . . A 14 ALA MB . 25508 1 144 . 1 1 14 14 ALA HB2 H 1 1.385 0.000 . 1 . . . A 14 ALA MB . 25508 1 145 . 1 1 14 14 ALA HB3 H 1 1.385 0.000 . 1 . . . A 14 ALA MB . 25508 1 146 . 1 1 14 14 ALA C C 13 175.156 0.000 . 1 . . . A 14 ALA C . 25508 1 147 . 1 1 14 14 ALA CA C 13 51.437 0.012 . 1 . . . A 14 ALA CA . 25508 1 148 . 1 1 14 14 ALA CB C 13 23.586 0.021 . 1 . . . A 14 ALA CB . 25508 1 149 . 1 1 14 14 ALA N N 15 127.978 0.112 . 1 . . . A 14 ALA N . 25508 1 150 . 1 1 15 15 GLU H H 1 8.560 0.001 . 1 . . . A 15 GLU H . 25508 1 151 . 1 1 15 15 GLU HA H 1 4.573 0.002 . 1 . . . A 15 GLU HA . 25508 1 152 . 1 1 15 15 GLU HB2 H 1 1.945 0.000 . 2 . . . A 15 GLU HB2 . 25508 1 153 . 1 1 15 15 GLU HG2 H 1 2.375 0.000 . 2 . . . A 15 GLU HG2 . 25508 1 154 . 1 1 15 15 GLU HG3 H 1 2.511 0.000 . 2 . . . A 15 GLU HG3 . 25508 1 155 . 1 1 15 15 GLU C C 13 178.292 0.000 . 1 . . . A 15 GLU C . 25508 1 156 . 1 1 15 15 GLU CA C 13 57.645 0.061 . 1 . . . A 15 GLU CA . 25508 1 157 . 1 1 15 15 GLU CB C 13 30.016 0.033 . 1 . . . A 15 GLU CB . 25508 1 158 . 1 1 15 15 GLU CG C 13 36.721 0.014 . 1 . . . A 15 GLU CG . 25508 1 159 . 1 1 15 15 GLU N N 15 120.272 0.030 . 1 . . . A 15 GLU N . 25508 1 160 . 1 1 16 16 GLY H H 1 9.236 0.001 . 1 . . . A 16 GLY H . 25508 1 161 . 1 1 16 16 GLY HA2 H 1 3.406 0.002 . 2 . . . A 16 GLY HA2 . 25508 1 162 . 1 1 16 16 GLY HA3 H 1 4.148 0.002 . 2 . . . A 16 GLY HA3 . 25508 1 163 . 1 1 16 16 GLY C C 13 172.877 0.000 . 1 . . . A 16 GLY C . 25508 1 164 . 1 1 16 16 GLY CA C 13 44.636 0.050 . 1 . . . A 16 GLY CA . 25508 1 165 . 1 1 16 16 GLY N N 15 113.246 0.024 . 1 . . . A 16 GLY N . 25508 1 166 . 1 1 17 17 LEU H H 1 9.482 0.001 . 1 . . . A 17 LEU H . 25508 1 167 . 1 1 17 17 LEU HA H 1 3.960 0.001 . 1 . . . A 17 LEU HA . 25508 1 168 . 1 1 17 17 LEU HB2 H 1 1.454 0.000 . 2 . . . A 17 LEU HB2 . 25508 1 169 . 1 1 17 17 LEU HB3 H 1 1.328 0.000 . 2 . . . A 17 LEU HB3 . 25508 1 170 . 1 1 17 17 LEU HG H 1 1.664 0.000 . 1 . . . A 17 LEU HG . 25508 1 171 . 1 1 17 17 LEU HD11 H 1 0.742 0.000 . 2 . . . A 17 LEU MD1 . 25508 1 172 . 1 1 17 17 LEU HD12 H 1 0.742 0.000 . 2 . . . A 17 LEU MD1 . 25508 1 173 . 1 1 17 17 LEU HD13 H 1 0.742 0.000 . 2 . . . A 17 LEU MD1 . 25508 1 174 . 1 1 17 17 LEU HD21 H 1 0.270 0.002 . 2 . . . A 17 LEU MD2 . 25508 1 175 . 1 1 17 17 LEU HD22 H 1 0.270 0.002 . 2 . . . A 17 LEU MD2 . 25508 1 176 . 1 1 17 17 LEU HD23 H 1 0.270 0.002 . 2 . . . A 17 LEU MD2 . 25508 1 177 . 1 1 17 17 LEU C C 13 177.457 0.000 . 1 . . . A 17 LEU C . 25508 1 178 . 1 1 17 17 LEU CA C 13 55.375 0.040 . 1 . . . A 17 LEU CA . 25508 1 179 . 1 1 17 17 LEU CB C 13 43.355 0.004 . 1 . . . A 17 LEU CB . 25508 1 180 . 1 1 17 17 LEU CG C 13 27.006 0.000 . 1 . . . A 17 LEU CG . 25508 1 181 . 1 1 17 17 LEU CD1 C 13 23.468 0.000 . 2 . . . A 17 LEU CD1 . 25508 1 182 . 1 1 17 17 LEU CD2 C 13 25.195 0.019 . 2 . . . A 17 LEU CD2 . 25508 1 183 . 1 1 17 17 LEU N N 15 120.058 0.014 . 1 . . . A 17 LEU N . 25508 1 184 . 1 1 18 18 ASP H H 1 8.848 0.001 . 1 . . . A 18 ASP H . 25508 1 185 . 1 1 18 18 ASP HA H 1 4.531 0.000 . 1 . . . A 18 ASP HA . 25508 1 186 . 1 1 18 18 ASP HB2 H 1 2.435 0.000 . 2 . . . A 18 ASP HB2 . 25508 1 187 . 1 1 18 18 ASP HB3 H 1 2.705 0.000 . 2 . . . A 18 ASP HB3 . 25508 1 188 . 1 1 18 18 ASP C C 13 175.929 0.000 . 1 . . . A 18 ASP C . 25508 1 189 . 1 1 18 18 ASP CA C 13 56.544 0.026 . 1 . . . A 18 ASP CA . 25508 1 190 . 1 1 18 18 ASP CB C 13 41.655 0.002 . 1 . . . A 18 ASP CB . 25508 1 191 . 1 1 18 18 ASP N N 15 118.600 0.033 . 1 . . . A 18 ASP N . 25508 1 192 . 1 1 19 19 PHE H H 1 7.108 0.001 . 1 . . . A 19 PHE H . 25508 1 193 . 1 1 19 19 PHE CA C 13 55.070 0.000 . 1 . . . A 19 PHE CA . 25508 1 194 . 1 1 19 19 PHE CB C 13 38.588 0.000 . 1 . . . A 19 PHE CB . 25508 1 195 . 1 1 19 19 PHE N N 15 113.195 0.029 . 1 . . . A 19 PHE N . 25508 1 196 . 1 1 21 21 PRO HA H 1 4.357 0.002 . 1 . . . A 21 PRO HA . 25508 1 197 . 1 1 21 21 PRO HB2 H 1 1.545 0.001 . 2 . . . A 21 PRO HB2 . 25508 1 198 . 1 1 21 21 PRO HB3 H 1 1.648 0.000 . 2 . . . A 21 PRO HB3 . 25508 1 199 . 1 1 21 21 PRO HG2 H 1 0.456 0.005 . 2 . . . A 21 PRO HG2 . 25508 1 200 . 1 1 21 21 PRO HG3 H 1 0.891 0.000 . 2 . . . A 21 PRO HG3 . 25508 1 201 . 1 1 21 21 PRO HD2 H 1 3.657 0.000 . 2 . . . A 21 PRO HD2 . 25508 1 202 . 1 1 21 21 PRO HD3 H 1 3.542 0.000 . 2 . . . A 21 PRO HD3 . 25508 1 203 . 1 1 21 21 PRO C C 13 174.627 0.000 . 1 . . . A 21 PRO C . 25508 1 204 . 1 1 21 21 PRO CA C 13 63.914 0.075 . 1 . . . A 21 PRO CA . 25508 1 205 . 1 1 21 21 PRO CB C 13 31.431 0.007 . 1 . . . A 21 PRO CB . 25508 1 206 . 1 1 21 21 PRO CG C 13 26.677 0.088 . 1 . . . A 21 PRO CG . 25508 1 207 . 1 1 21 21 PRO CD C 13 50.206 0.000 . 1 . . . A 21 PRO CD . 25508 1 208 . 1 1 22 22 LEU H H 1 6.788 0.001 . 1 . . . A 22 LEU H . 25508 1 209 . 1 1 22 22 LEU CA C 13 51.462 0.000 . 1 . . . A 22 LEU CA . 25508 1 210 . 1 1 22 22 LEU CB C 13 46.011 0.000 . 1 . . . A 22 LEU CB . 25508 1 211 . 1 1 22 22 LEU N N 15 117.643 0.018 . 1 . . . A 22 LEU N . 25508 1 212 . 1 1 24 24 GLY H H 1 8.367 0.001 . 1 . . . A 24 GLY H . 25508 1 213 . 1 1 24 24 GLY HA2 H 1 3.883 0.000 . 2 . . . A 24 GLY HA2 . 25508 1 214 . 1 1 24 24 GLY HA3 H 1 4.061 0.000 . 2 . . . A 24 GLY HA3 . 25508 1 215 . 1 1 24 24 GLY C C 13 175.297 0.000 . 1 . . . A 24 GLY C . 25508 1 216 . 1 1 24 24 GLY CA C 13 45.381 0.023 . 1 . . . A 24 GLY CA . 25508 1 217 . 1 1 24 24 GLY N N 15 105.443 0.031 . 1 . . . A 24 GLY N . 25508 1 218 . 1 1 25 25 GLU H H 1 8.737 0.001 . 1 . . . A 25 GLU H . 25508 1 219 . 1 1 25 25 GLU HA H 1 3.887 0.004 . 1 . . . A 25 GLU HA . 25508 1 220 . 1 1 25 25 GLU HB2 H 1 1.962 0.000 . 2 . . . A 25 GLU HB2 . 25508 1 221 . 1 1 25 25 GLU HG3 H 1 2.247 0.000 . 2 . . . A 25 GLU HG3 . 25508 1 222 . 1 1 25 25 GLU C C 13 179.015 0.000 . 1 . . . A 25 GLU C . 25508 1 223 . 1 1 25 25 GLU CA C 13 59.283 0.064 . 1 . . . A 25 GLU CA . 25508 1 224 . 1 1 25 25 GLU CB C 13 29.176 0.014 . 1 . . . A 25 GLU CB . 25508 1 225 . 1 1 25 25 GLU CG C 13 35.475 0.000 . 1 . . . A 25 GLU CG . 25508 1 226 . 1 1 25 25 GLU N N 15 122.031 0.021 . 1 . . . A 25 GLU N . 25508 1 227 . 1 1 26 26 LEU H H 1 8.852 0.003 . 1 . . . A 26 LEU H . 25508 1 228 . 1 1 26 26 LEU HA H 1 4.104 0.003 . 1 . . . A 26 LEU HA . 25508 1 229 . 1 1 26 26 LEU HB2 H 1 1.714 0.000 . 2 . . . A 26 LEU HB2 . 25508 1 230 . 1 1 26 26 LEU HB3 H 1 1.650 0.000 . 2 . . . A 26 LEU HB3 . 25508 1 231 . 1 1 26 26 LEU HD11 H 1 1.042 0.001 . 2 . . . A 26 LEU MD1 . 25508 1 232 . 1 1 26 26 LEU HD12 H 1 1.042 0.001 . 2 . . . A 26 LEU MD1 . 25508 1 233 . 1 1 26 26 LEU HD13 H 1 1.042 0.001 . 2 . . . A 26 LEU MD1 . 25508 1 234 . 1 1 26 26 LEU HD21 H 1 1.017 0.000 . 2 . . . A 26 LEU MD2 . 25508 1 235 . 1 1 26 26 LEU HD22 H 1 1.017 0.000 . 2 . . . A 26 LEU MD2 . 25508 1 236 . 1 1 26 26 LEU HD23 H 1 1.017 0.000 . 2 . . . A 26 LEU MD2 . 25508 1 237 . 1 1 26 26 LEU C C 13 178.836 0.000 . 1 . . . A 26 LEU C . 25508 1 238 . 1 1 26 26 LEU CA C 13 57.981 0.006 . 1 . . . A 26 LEU CA . 25508 1 239 . 1 1 26 26 LEU CB C 13 40.939 0.004 . 1 . . . A 26 LEU CB . 25508 1 240 . 1 1 26 26 LEU CD1 C 13 22.998 0.074 . 2 . . . A 26 LEU CD1 . 25508 1 241 . 1 1 26 26 LEU CD2 C 13 27.163 0.000 . 2 . . . A 26 LEU CD2 . 25508 1 242 . 1 1 26 26 LEU N N 15 120.531 0.040 . 1 . . . A 26 LEU N . 25508 1 243 . 1 1 27 27 GLY H H 1 6.894 0.003 . 1 . . . A 27 GLY H . 25508 1 244 . 1 1 27 27 GLY HA2 H 1 4.314 0.000 . 2 . . . A 27 GLY HA2 . 25508 1 245 . 1 1 27 27 GLY HA3 H 1 3.284 0.000 . 2 . . . A 27 GLY HA3 . 25508 1 246 . 1 1 27 27 GLY C C 13 175.874 0.000 . 1 . . . A 27 GLY C . 25508 1 247 . 1 1 27 27 GLY CA C 13 48.024 0.002 . 1 . . . A 27 GLY CA . 25508 1 248 . 1 1 27 27 GLY N N 15 102.599 0.024 . 1 . . . A 27 GLY N . 25508 1 249 . 1 1 28 28 LYS H H 1 7.449 0.001 . 1 . . . A 28 LYS H . 25508 1 250 . 1 1 28 28 LYS HA H 1 3.914 0.000 . 1 . . . A 28 LYS HA . 25508 1 251 . 1 1 28 28 LYS HB3 H 1 1.863 0.000 . 2 . . . A 28 LYS HB3 . 25508 1 252 . 1 1 28 28 LYS C C 13 177.965 0.000 . 1 . . . A 28 LYS C . 25508 1 253 . 1 1 28 28 LYS CA C 13 59.844 0.006 . 1 . . . A 28 LYS CA . 25508 1 254 . 1 1 28 28 LYS CB C 13 32.169 0.013 . 1 . . . A 28 LYS CB . 25508 1 255 . 1 1 28 28 LYS CG C 13 25.002 0.000 . 1 . . . A 28 LYS CG . 25508 1 256 . 1 1 28 28 LYS CD C 13 29.562 0.000 . 1 . . . A 28 LYS CD . 25508 1 257 . 1 1 28 28 LYS N N 15 122.738 0.017 . 1 . . . A 28 LYS N . 25508 1 258 . 1 1 29 29 ARG H H 1 8.194 0.003 . 1 . . . A 29 ARG H . 25508 1 259 . 1 1 29 29 ARG HA H 1 3.998 0.012 . 1 . . . A 29 ARG HA . 25508 1 260 . 1 1 29 29 ARG HB2 H 1 1.628 0.000 . 2 . . . A 29 ARG HB2 . 25508 1 261 . 1 1 29 29 ARG HB3 H 1 1.726 0.000 . 2 . . . A 29 ARG HB3 . 25508 1 262 . 1 1 29 29 ARG HG2 H 1 1.628 0.000 . 2 . . . A 29 ARG HG2 . 25508 1 263 . 1 1 29 29 ARG HG3 H 1 1.261 0.001 . 2 . . . A 29 ARG HG3 . 25508 1 264 . 1 1 29 29 ARG HD2 H 1 2.711 0.001 . 2 . . . A 29 ARG HD2 . 25508 1 265 . 1 1 29 29 ARG HD3 H 1 2.376 0.000 . 2 . . . A 29 ARG HD3 . 25508 1 266 . 1 1 29 29 ARG CA C 13 59.876 0.003 . 1 . . . A 29 ARG CA . 25508 1 267 . 1 1 29 29 ARG CB C 13 30.829 0.000 . 1 . . . A 29 ARG CB . 25508 1 268 . 1 1 29 29 ARG CG C 13 26.966 0.057 . 1 . . . A 29 ARG CG . 25508 1 269 . 1 1 29 29 ARG CD C 13 43.606 0.029 . 1 . . . A 29 ARG CD . 25508 1 270 . 1 1 29 29 ARG N N 15 119.988 0.059 . 1 . . . A 29 ARG N . 25508 1 271 . 1 1 30 30 LEU H H 1 8.333 0.002 . 1 . . . A 30 LEU H . 25508 1 272 . 1 1 30 30 LEU HA H 1 3.849 0.003 . 1 . . . A 30 LEU HA . 25508 1 273 . 1 1 30 30 LEU HB2 H 1 0.651 0.000 . 2 . . . A 30 LEU HB2 . 25508 1 274 . 1 1 30 30 LEU HB3 H 1 1.702 0.000 . 2 . . . A 30 LEU HB3 . 25508 1 275 . 1 1 30 30 LEU HG H 1 1.871 0.000 . 1 . . . A 30 LEU HG . 25508 1 276 . 1 1 30 30 LEU HD11 H 1 0.338 0.002 . 2 . . . A 30 LEU MD1 . 25508 1 277 . 1 1 30 30 LEU HD12 H 1 0.338 0.002 . 2 . . . A 30 LEU MD1 . 25508 1 278 . 1 1 30 30 LEU HD13 H 1 0.338 0.002 . 2 . . . A 30 LEU MD1 . 25508 1 279 . 1 1 30 30 LEU HD21 H 1 0.595 0.000 . 2 . . . A 30 LEU MD2 . 25508 1 280 . 1 1 30 30 LEU HD22 H 1 0.595 0.000 . 2 . . . A 30 LEU MD2 . 25508 1 281 . 1 1 30 30 LEU HD23 H 1 0.595 0.000 . 2 . . . A 30 LEU MD2 . 25508 1 282 . 1 1 30 30 LEU C C 13 177.351 0.000 . 1 . . . A 30 LEU C . 25508 1 283 . 1 1 30 30 LEU CA C 13 58.068 0.060 . 1 . . . A 30 LEU CA . 25508 1 284 . 1 1 30 30 LEU CB C 13 41.547 0.000 . 1 . . . A 30 LEU CB . 25508 1 285 . 1 1 30 30 LEU CG C 13 26.839 0.000 . 1 . . . A 30 LEU CG . 25508 1 286 . 1 1 30 30 LEU CD1 C 13 24.422 0.060 . 2 . . . A 30 LEU CD1 . 25508 1 287 . 1 1 30 30 LEU CD2 C 13 28.612 0.000 . 2 . . . A 30 LEU CD2 . 25508 1 288 . 1 1 30 30 LEU N N 15 119.547 0.066 . 1 . . . A 30 LEU N . 25508 1 289 . 1 1 31 31 TYR H H 1 8.106 0.001 . 1 . . . A 31 TYR H . 25508 1 290 . 1 1 31 31 TYR HA H 1 3.895 0.000 . 1 . . . A 31 TYR HA . 25508 1 291 . 1 1 31 31 TYR HB2 H 1 3.281 0.000 . 2 . . . A 31 TYR HB2 . 25508 1 292 . 1 1 31 31 TYR HB3 H 1 2.688 0.000 . 2 . . . A 31 TYR HB3 . 25508 1 293 . 1 1 31 31 TYR HD1 H 1 6.554 0.000 . 3 . . . A 31 TYR HD1 . 25508 1 294 . 1 1 31 31 TYR HD2 H 1 6.554 0.000 . 3 . . . A 31 TYR HD2 . 25508 1 295 . 1 1 31 31 TYR HE1 H 1 6.548 0.000 . 3 . . . A 31 TYR HE1 . 25508 1 296 . 1 1 31 31 TYR HE2 H 1 6.548 0.000 . 3 . . . A 31 TYR HE2 . 25508 1 297 . 1 1 31 31 TYR C C 13 178.434 0.000 . 1 . . . A 31 TYR C . 25508 1 298 . 1 1 31 31 TYR CA C 13 61.391 0.019 . 1 . . . A 31 TYR CA . 25508 1 299 . 1 1 31 31 TYR CB C 13 39.083 0.027 . 1 . . . A 31 TYR CB . 25508 1 300 . 1 1 31 31 TYR CD1 C 13 132.256 0.000 . 3 . . . A 31 TYR CD1 . 25508 1 301 . 1 1 31 31 TYR CD2 C 13 132.256 0.000 . 3 . . . A 31 TYR CD2 . 25508 1 302 . 1 1 31 31 TYR CE1 C 13 118.355 0.000 . 3 . . . A 31 TYR CE1 . 25508 1 303 . 1 1 31 31 TYR CE2 C 13 118.355 0.000 . 3 . . . A 31 TYR CE2 . 25508 1 304 . 1 1 31 31 TYR N N 15 118.033 0.022 . 1 . . . A 31 TYR N . 25508 1 305 . 1 1 32 32 GLU H H 1 8.260 0.001 . 1 . . . A 32 GLU H . 25508 1 306 . 1 1 32 32 GLU HA H 1 3.926 0.000 . 1 . . . A 32 GLU HA . 25508 1 307 . 1 1 32 32 GLU HB2 H 1 2.088 0.000 . 2 . . . A 32 GLU HB2 . 25508 1 308 . 1 1 32 32 GLU HG3 H 1 2.571 0.000 . 2 . . . A 32 GLU HG3 . 25508 1 309 . 1 1 32 32 GLU C C 13 178.370 0.000 . 1 . . . A 32 GLU C . 25508 1 310 . 1 1 32 32 GLU CA C 13 58.603 0.014 . 1 . . . A 32 GLU CA . 25508 1 311 . 1 1 32 32 GLU CB C 13 30.580 0.007 . 1 . . . A 32 GLU CB . 25508 1 312 . 1 1 32 32 GLU CG C 13 36.475 0.000 . 1 . . . A 32 GLU CG . 25508 1 313 . 1 1 32 32 GLU N N 15 117.126 0.027 . 1 . . . A 32 GLU N . 25508 1 314 . 1 1 33 33 SER H H 1 7.553 0.003 . 1 . . . A 33 SER H . 25508 1 315 . 1 1 33 33 SER HA H 1 4.910 0.000 . 1 . . . A 33 SER HA . 25508 1 316 . 1 1 33 33 SER HB2 H 1 4.099 0.000 . 2 . . . A 33 SER HB2 . 25508 1 317 . 1 1 33 33 SER HB3 H 1 4.027 0.000 . 2 . . . A 33 SER HB3 . 25508 1 318 . 1 1 33 33 SER C C 13 171.776 0.000 . 1 . . . A 33 SER C . 25508 1 319 . 1 1 33 33 SER CA C 13 60.399 0.041 . 1 . . . A 33 SER CA . 25508 1 320 . 1 1 33 33 SER CB C 13 67.057 0.038 . 1 . . . A 33 SER CB . 25508 1 321 . 1 1 33 33 SER N N 15 108.887 0.030 . 1 . . . A 33 SER N . 25508 1 322 . 1 1 34 34 VAL H H 1 8.396 0.002 . 1 . . . A 34 VAL H . 25508 1 323 . 1 1 34 34 VAL CA C 13 61.287 0.000 . 1 . . . A 34 VAL CA . 25508 1 324 . 1 1 34 34 VAL CB C 13 34.048 0.000 . 1 . . . A 34 VAL CB . 25508 1 325 . 1 1 34 34 VAL N N 15 120.097 0.021 . 1 . . . A 34 VAL N . 25508 1 326 . 1 1 35 35 SER HA H 1 4.107 0.000 . 1 . . . A 35 SER HA . 25508 1 327 . 1 1 35 35 SER HB2 H 1 3.864 0.000 . 2 . . . A 35 SER HB2 . 25508 1 328 . 1 1 35 35 SER HB3 H 1 4.403 0.000 . 2 . . . A 35 SER HB3 . 25508 1 329 . 1 1 35 35 SER C C 13 174.321 0.000 . 1 . . . A 35 SER C . 25508 1 330 . 1 1 35 35 SER CA C 13 58.771 0.000 . 1 . . . A 35 SER CA . 25508 1 331 . 1 1 35 35 SER CB C 13 66.899 0.000 . 1 . . . A 35 SER CB . 25508 1 332 . 1 1 36 36 LYS H H 1 8.562 0.001 . 1 . . . A 36 LYS H . 25508 1 333 . 1 1 36 36 LYS HA H 1 4.016 0.000 . 1 . . . A 36 LYS HA . 25508 1 334 . 1 1 36 36 LYS HB3 H 1 1.751 0.000 . 2 . . . A 36 LYS HB3 . 25508 1 335 . 1 1 36 36 LYS C C 13 179.407 0.000 . 1 . . . A 36 LYS C . 25508 1 336 . 1 1 36 36 LYS CA C 13 60.728 0.019 . 1 . . . A 36 LYS CA . 25508 1 337 . 1 1 36 36 LYS CB C 13 32.746 0.002 . 1 . . . A 36 LYS CB . 25508 1 338 . 1 1 36 36 LYS CG C 13 26.108 0.000 . 1 . . . A 36 LYS CG . 25508 1 339 . 1 1 36 36 LYS CE C 13 41.868 0.000 . 1 . . . A 36 LYS CE . 25508 1 340 . 1 1 36 36 LYS N N 15 119.115 0.046 . 1 . . . A 36 LYS N . 25508 1 341 . 1 1 37 37 GLN H H 1 8.958 0.001 . 1 . . . A 37 GLN H . 25508 1 342 . 1 1 37 37 GLN HA H 1 3.970 0.000 . 1 . . . A 37 GLN HA . 25508 1 343 . 1 1 37 37 GLN HB2 H 1 1.887 0.000 . 2 . . . A 37 GLN HB2 . 25508 1 344 . 1 1 37 37 GLN HB3 H 1 2.162 0.000 . 2 . . . A 37 GLN HB3 . 25508 1 345 . 1 1 37 37 GLN HG2 H 1 2.360 0.000 . 2 . . . A 37 GLN HG2 . 25508 1 346 . 1 1 37 37 GLN HG3 H 1 2.332 0.000 . 2 . . . A 37 GLN HG3 . 25508 1 347 . 1 1 37 37 GLN HE21 H 1 7.791 0.001 . 2 . . . A 37 GLN HE21 . 25508 1 348 . 1 1 37 37 GLN HE22 H 1 6.843 0.000 . 2 . . . A 37 GLN HE22 . 25508 1 349 . 1 1 37 37 GLN C C 13 177.580 0.000 . 1 . . . A 37 GLN C . 25508 1 350 . 1 1 37 37 GLN CA C 13 59.134 0.016 . 1 . . . A 37 GLN CA . 25508 1 351 . 1 1 37 37 GLN CB C 13 28.534 0.027 . 1 . . . A 37 GLN CB . 25508 1 352 . 1 1 37 37 GLN CG C 13 33.322 0.057 . 1 . . . A 37 GLN CG . 25508 1 353 . 1 1 37 37 GLN CD C 13 180.018 0.000 . 1 . . . A 37 GLN CD . 25508 1 354 . 1 1 37 37 GLN N N 15 118.142 0.039 . 1 . . . A 37 GLN N . 25508 1 355 . 1 1 37 37 GLN NE2 N 15 113.871 0.004 . 1 . . . A 37 GLN NE2 . 25508 1 356 . 1 1 38 38 ALA H H 1 8.233 0.001 . 1 . . . A 38 ALA H . 25508 1 357 . 1 1 38 38 ALA HA H 1 4.409 0.000 . 1 . . . A 38 ALA HA . 25508 1 358 . 1 1 38 38 ALA HB1 H 1 1.693 0.000 . 1 . . . A 38 ALA MB . 25508 1 359 . 1 1 38 38 ALA HB2 H 1 1.693 0.000 . 1 . . . A 38 ALA MB . 25508 1 360 . 1 1 38 38 ALA HB3 H 1 1.693 0.000 . 1 . . . A 38 ALA MB . 25508 1 361 . 1 1 38 38 ALA C C 13 181.081 0.000 . 1 . . . A 38 ALA C . 25508 1 362 . 1 1 38 38 ALA CA C 13 55.065 0.014 . 1 . . . A 38 ALA CA . 25508 1 363 . 1 1 38 38 ALA CB C 13 19.574 0.004 . 1 . . . A 38 ALA CB . 25508 1 364 . 1 1 38 38 ALA N N 15 121.173 0.027 . 1 . . . A 38 ALA N . 25508 1 365 . 1 1 39 39 TRP H H 1 8.891 0.002 . 1 . . . A 39 TRP H . 25508 1 366 . 1 1 39 39 TRP HA H 1 4.898 0.000 . 1 . . . A 39 TRP HA . 25508 1 367 . 1 1 39 39 TRP HB2 H 1 3.259 0.000 . 2 . . . A 39 TRP HB2 . 25508 1 368 . 1 1 39 39 TRP HB3 H 1 3.469 0.000 . 2 . . . A 39 TRP HB3 . 25508 1 369 . 1 1 39 39 TRP HD1 H 1 7.176 0.000 . 1 . . . A 39 TRP HD1 . 25508 1 370 . 1 1 39 39 TRP HE3 H 1 7.344 0.000 . 1 . . . A 39 TRP HE3 . 25508 1 371 . 1 1 39 39 TRP HZ2 H 1 7.579 0.000 . 1 . . . A 39 TRP HZ2 . 25508 1 372 . 1 1 39 39 TRP C C 13 176.886 0.000 . 1 . . . A 39 TRP C . 25508 1 373 . 1 1 39 39 TRP CA C 13 60.403 0.002 . 1 . . . A 39 TRP CA . 25508 1 374 . 1 1 39 39 TRP CB C 13 30.640 0.036 . 1 . . . A 39 TRP CB . 25508 1 375 . 1 1 39 39 TRP CD1 C 13 127.087 0.000 . 1 . . . A 39 TRP CD1 . 25508 1 376 . 1 1 39 39 TRP CE3 C 13 119.830 0.000 . 1 . . . A 39 TRP CE3 . 25508 1 377 . 1 1 39 39 TRP CZ2 C 13 114.953 0.000 . 1 . . . A 39 TRP CZ2 . 25508 1 378 . 1 1 39 39 TRP N N 15 121.046 0.032 . 1 . . . A 39 TRP N . 25508 1 379 . 1 1 40 40 GLN H H 1 8.541 0.002 . 1 . . . A 40 GLN H . 25508 1 380 . 1 1 40 40 GLN HA H 1 3.715 0.001 . 1 . . . A 40 GLN HA . 25508 1 381 . 1 1 40 40 GLN HB2 H 1 2.279 0.000 . 2 . . . A 40 GLN HB2 . 25508 1 382 . 1 1 40 40 GLN HB3 H 1 2.119 0.000 . 2 . . . A 40 GLN HB3 . 25508 1 383 . 1 1 40 40 GLN HG2 H 1 2.528 0.000 . 2 . . . A 40 GLN HG2 . 25508 1 384 . 1 1 40 40 GLN HG3 H 1 2.593 0.000 . 2 . . . A 40 GLN HG3 . 25508 1 385 . 1 1 40 40 GLN HE21 H 1 6.941 0.001 . 2 . . . A 40 GLN HE21 . 25508 1 386 . 1 1 40 40 GLN HE22 H 1 7.531 0.001 . 2 . . . A 40 GLN HE22 . 25508 1 387 . 1 1 40 40 GLN C C 13 179.512 0.000 . 1 . . . A 40 GLN C . 25508 1 388 . 1 1 40 40 GLN CA C 13 59.159 0.065 . 1 . . . A 40 GLN CA . 25508 1 389 . 1 1 40 40 GLN CB C 13 27.821 0.009 . 1 . . . A 40 GLN CB . 25508 1 390 . 1 1 40 40 GLN CG C 13 34.203 0.000 . 1 . . . A 40 GLN CG . 25508 1 391 . 1 1 40 40 GLN CD C 13 180.146 0.000 . 1 . . . A 40 GLN CD . 25508 1 392 . 1 1 40 40 GLN N N 15 117.010 0.025 . 1 . . . A 40 GLN N . 25508 1 393 . 1 1 40 40 GLN NE2 N 15 111.862 0.009 . 1 . . . A 40 GLN NE2 . 25508 1 394 . 1 1 41 41 ASP H H 1 8.119 0.001 . 1 . . . A 41 ASP H . 25508 1 395 . 1 1 41 41 ASP HA H 1 4.396 0.000 . 1 . . . A 41 ASP HA . 25508 1 396 . 1 1 41 41 ASP HB2 H 1 2.646 0.000 . 2 . . . A 41 ASP HB2 . 25508 1 397 . 1 1 41 41 ASP HB3 H 1 2.970 0.000 . 2 . . . A 41 ASP HB3 . 25508 1 398 . 1 1 41 41 ASP C C 13 179.637 0.000 . 1 . . . A 41 ASP C . 25508 1 399 . 1 1 41 41 ASP CA C 13 57.571 0.009 . 1 . . . A 41 ASP CA . 25508 1 400 . 1 1 41 41 ASP CB C 13 40.205 0.042 . 1 . . . A 41 ASP CB . 25508 1 401 . 1 1 41 41 ASP N N 15 120.036 0.019 . 1 . . . A 41 ASP N . 25508 1 402 . 1 1 42 42 TRP H H 1 8.015 0.001 . 1 . . . A 42 TRP H . 25508 1 403 . 1 1 42 42 TRP HA H 1 3.992 0.000 . 1 . . . A 42 TRP HA . 25508 1 404 . 1 1 42 42 TRP HB2 H 1 3.087 0.000 . 2 . . . A 42 TRP HB2 . 25508 1 405 . 1 1 42 42 TRP HB3 H 1 3.223 0.000 . 2 . . . A 42 TRP HB3 . 25508 1 406 . 1 1 42 42 TRP C C 13 176.559 0.000 . 1 . . . A 42 TRP C . 25508 1 407 . 1 1 42 42 TRP CA C 13 58.825 0.073 . 1 . . . A 42 TRP CA . 25508 1 408 . 1 1 42 42 TRP CB C 13 30.101 0.005 . 1 . . . A 42 TRP CB . 25508 1 409 . 1 1 42 42 TRP N N 15 123.295 0.021 . 1 . . . A 42 TRP N . 25508 1 410 . 1 1 43 43 LEU H H 1 8.027 0.002 . 1 . . . A 43 LEU H . 25508 1 411 . 1 1 43 43 LEU HA H 1 3.073 0.002 . 1 . . . A 43 LEU HA . 25508 1 412 . 1 1 43 43 LEU HB2 H 1 1.059 0.000 . 2 . . . A 43 LEU HB2 . 25508 1 413 . 1 1 43 43 LEU HB3 H 1 1.578 0.000 . 2 . . . A 43 LEU HB3 . 25508 1 414 . 1 1 43 43 LEU HG H 1 0.940 0.000 . 1 . . . A 43 LEU HG . 25508 1 415 . 1 1 43 43 LEU HD11 H 1 0.730 0.000 . 2 . . . A 43 LEU MD1 . 25508 1 416 . 1 1 43 43 LEU HD12 H 1 0.730 0.000 . 2 . . . A 43 LEU MD1 . 25508 1 417 . 1 1 43 43 LEU HD13 H 1 0.730 0.000 . 2 . . . A 43 LEU MD1 . 25508 1 418 . 1 1 43 43 LEU HD21 H 1 0.436 0.002 . 2 . . . A 43 LEU MD2 . 25508 1 419 . 1 1 43 43 LEU HD22 H 1 0.436 0.002 . 2 . . . A 43 LEU MD2 . 25508 1 420 . 1 1 43 43 LEU HD23 H 1 0.436 0.002 . 2 . . . A 43 LEU MD2 . 25508 1 421 . 1 1 43 43 LEU C C 13 180.127 0.000 . 1 . . . A 43 LEU C . 25508 1 422 . 1 1 43 43 LEU CA C 13 57.710 0.033 . 1 . . . A 43 LEU CA . 25508 1 423 . 1 1 43 43 LEU CB C 13 40.675 0.010 . 1 . . . A 43 LEU CB . 25508 1 424 . 1 1 43 43 LEU CG C 13 27.398 0.000 . 1 . . . A 43 LEU CG . 25508 1 425 . 1 1 43 43 LEU CD1 C 13 25.528 0.000 . 2 . . . A 43 LEU CD1 . 25508 1 426 . 1 1 43 43 LEU CD2 C 13 21.629 0.024 . 2 . . . A 43 LEU CD2 . 25508 1 427 . 1 1 43 43 LEU N N 15 118.444 0.032 . 1 . . . A 43 LEU N . 25508 1 428 . 1 1 44 44 LYS H H 1 7.065 0.004 . 1 . . . A 44 LYS H . 25508 1 429 . 1 1 44 44 LYS HA H 1 3.871 0.002 . 1 . . . A 44 LYS HA . 25508 1 430 . 1 1 44 44 LYS HB3 H 1 1.797 0.007 . 2 . . . A 44 LYS HB3 . 25508 1 431 . 1 1 44 44 LYS HG3 H 1 1.296 0.004 . 2 . . . A 44 LYS HG3 . 25508 1 432 . 1 1 44 44 LYS HD3 H 1 1.598 0.003 . 2 . . . A 44 LYS HD3 . 25508 1 433 . 1 1 44 44 LYS HE3 H 1 2.901 0.000 . 2 . . . A 44 LYS HE3 . 25508 1 434 . 1 1 44 44 LYS C C 13 179.010 0.000 . 1 . . . A 44 LYS C . 25508 1 435 . 1 1 44 44 LYS CA C 13 59.496 0.075 . 1 . . . A 44 LYS CA . 25508 1 436 . 1 1 44 44 LYS CB C 13 32.301 0.091 . 1 . . . A 44 LYS CB . 25508 1 437 . 1 1 44 44 LYS CG C 13 25.130 0.001 . 1 . . . A 44 LYS CG . 25508 1 438 . 1 1 44 44 LYS CD C 13 29.309 0.056 . 1 . . . A 44 LYS CD . 25508 1 439 . 1 1 44 44 LYS CE C 13 41.933 0.000 . 1 . . . A 44 LYS CE . 25508 1 440 . 1 1 44 44 LYS N N 15 117.577 0.026 . 1 . . . A 44 LYS N . 25508 1 441 . 1 1 45 45 GLN H H 1 7.033 0.002 . 1 . . . A 45 GLN H . 25508 1 442 . 1 1 45 45 GLN HA H 1 3.834 0.001 . 1 . . . A 45 GLN HA . 25508 1 443 . 1 1 45 45 GLN HB3 H 1 1.657 0.000 . 2 . . . A 45 GLN HB3 . 25508 1 444 . 1 1 45 45 GLN HG2 H 1 2.086 0.000 . 2 . . . A 45 GLN HG2 . 25508 1 445 . 1 1 45 45 GLN HG3 H 1 2.173 0.000 . 2 . . . A 45 GLN HG3 . 25508 1 446 . 1 1 45 45 GLN HE21 H 1 7.001 0.000 . 2 . . . A 45 GLN HE21 . 25508 1 447 . 1 1 45 45 GLN HE22 H 1 6.611 0.002 . 2 . . . A 45 GLN HE22 . 25508 1 448 . 1 1 45 45 GLN C C 13 177.807 0.000 . 1 . . . A 45 GLN C . 25508 1 449 . 1 1 45 45 GLN CA C 13 57.760 0.045 . 1 . . . A 45 GLN CA . 25508 1 450 . 1 1 45 45 GLN CB C 13 27.623 0.018 . 1 . . . A 45 GLN CB . 25508 1 451 . 1 1 45 45 GLN CG C 13 33.417 0.008 . 1 . . . A 45 GLN CG . 25508 1 452 . 1 1 45 45 GLN CD C 13 178.713 0.001 . 1 . . . A 45 GLN CD . 25508 1 453 . 1 1 45 45 GLN N N 15 120.755 0.035 . 1 . . . A 45 GLN N . 25508 1 454 . 1 1 45 45 GLN NE2 N 15 113.911 0.020 . 1 . . . A 45 GLN NE2 . 25508 1 455 . 1 1 46 46 GLN H H 1 8.346 0.002 . 1 . . . A 46 GLN H . 25508 1 456 . 1 1 46 46 GLN HA H 1 3.065 0.005 . 1 . . . A 46 GLN HA . 25508 1 457 . 1 1 46 46 GLN HB2 H 1 0.798 0.000 . 2 . . . A 46 GLN HB2 . 25508 1 458 . 1 1 46 46 GLN HB3 H 1 1.402 0.000 . 2 . . . A 46 GLN HB3 . 25508 1 459 . 1 1 46 46 GLN HG2 H 1 1.703 0.000 . 2 . . . A 46 GLN HG2 . 25508 1 460 . 1 1 46 46 GLN HG3 H 1 1.880 0.000 . 2 . . . A 46 GLN HG3 . 25508 1 461 . 1 1 46 46 GLN C C 13 177.167 0.000 . 1 . . . A 46 GLN C . 25508 1 462 . 1 1 46 46 GLN CA C 13 59.136 0.029 . 1 . . . A 46 GLN CA . 25508 1 463 . 1 1 46 46 GLN CB C 13 28.416 0.089 . 1 . . . A 46 GLN CB . 25508 1 464 . 1 1 46 46 GLN CG C 13 35.371 0.027 . 1 . . . A 46 GLN CG . 25508 1 465 . 1 1 46 46 GLN N N 15 120.768 0.022 . 1 . . . A 46 GLN N . 25508 1 466 . 1 1 47 47 THR H H 1 7.629 0.001 . 1 . . . A 47 THR H . 25508 1 467 . 1 1 47 47 THR HA H 1 3.690 0.000 . 1 . . . A 47 THR HA . 25508 1 468 . 1 1 47 47 THR HB H 1 4.044 0.007 . 1 . . . A 47 THR HB . 25508 1 469 . 1 1 47 47 THR HG21 H 1 1.114 0.000 . 1 . . . A 47 THR MG . 25508 1 470 . 1 1 47 47 THR HG22 H 1 1.114 0.000 . 1 . . . A 47 THR MG . 25508 1 471 . 1 1 47 47 THR HG23 H 1 1.114 0.000 . 1 . . . A 47 THR MG . 25508 1 472 . 1 1 47 47 THR C C 13 175.615 0.000 . 1 . . . A 47 THR C . 25508 1 473 . 1 1 47 47 THR CA C 13 66.804 0.003 . 1 . . . A 47 THR CA . 25508 1 474 . 1 1 47 47 THR CB C 13 68.895 0.090 . 1 . . . A 47 THR CB . 25508 1 475 . 1 1 47 47 THR CG2 C 13 21.557 0.000 . 1 . . . A 47 THR CG2 . 25508 1 476 . 1 1 47 47 THR N N 15 114.925 0.024 . 1 . . . A 47 THR N . 25508 1 477 . 1 1 48 48 MET H H 1 7.077 0.001 . 1 . . . A 48 MET H . 25508 1 478 . 1 1 48 48 MET HA H 1 4.117 0.000 . 1 . . . A 48 MET HA . 25508 1 479 . 1 1 48 48 MET HB2 H 1 2.444 0.000 . 2 . . . A 48 MET HB2 . 25508 1 480 . 1 1 48 48 MET HB3 H 1 2.586 0.001 . 2 . . . A 48 MET HB3 . 25508 1 481 . 1 1 48 48 MET HG3 H 1 2.070 0.004 . 2 . . . A 48 MET HG3 . 25508 1 482 . 1 1 48 48 MET C C 13 177.928 0.000 . 1 . . . A 48 MET C . 25508 1 483 . 1 1 48 48 MET CA C 13 59.041 0.054 . 1 . . . A 48 MET CA . 25508 1 484 . 1 1 48 48 MET CB C 13 31.985 0.004 . 1 . . . A 48 MET CB . 25508 1 485 . 1 1 48 48 MET CG C 13 29.890 0.000 . 1 . . . A 48 MET CG . 25508 1 486 . 1 1 48 48 MET N N 15 120.050 0.026 . 1 . . . A 48 MET N . 25508 1 487 . 1 1 49 49 LEU H H 1 7.982 0.001 . 1 . . . A 49 LEU H . 25508 1 488 . 1 1 49 49 LEU HA H 1 3.991 0.000 . 1 . . . A 49 LEU HA . 25508 1 489 . 1 1 49 49 LEU HB2 H 1 1.880 0.002 . 2 . . . A 49 LEU HB2 . 25508 1 490 . 1 1 49 49 LEU HB3 H 1 1.402 0.007 . 2 . . . A 49 LEU HB3 . 25508 1 491 . 1 1 49 49 LEU HG H 1 1.687 0.000 . 1 . . . A 49 LEU HG . 25508 1 492 . 1 1 49 49 LEU HD11 H 1 0.863 0.000 . 2 . . . A 49 LEU MD1 . 25508 1 493 . 1 1 49 49 LEU HD12 H 1 0.863 0.000 . 2 . . . A 49 LEU MD1 . 25508 1 494 . 1 1 49 49 LEU HD13 H 1 0.863 0.000 . 2 . . . A 49 LEU MD1 . 25508 1 495 . 1 1 49 49 LEU HD21 H 1 0.876 0.000 . 2 . . . A 49 LEU MD2 . 25508 1 496 . 1 1 49 49 LEU HD22 H 1 0.876 0.000 . 2 . . . A 49 LEU MD2 . 25508 1 497 . 1 1 49 49 LEU HD23 H 1 0.876 0.000 . 2 . . . A 49 LEU MD2 . 25508 1 498 . 1 1 49 49 LEU C C 13 180.284 0.000 . 1 . . . A 49 LEU C . 25508 1 499 . 1 1 49 49 LEU CA C 13 58.157 0.008 . 1 . . . A 49 LEU CA . 25508 1 500 . 1 1 49 49 LEU CB C 13 42.723 0.049 . 1 . . . A 49 LEU CB . 25508 1 501 . 1 1 49 49 LEU CG C 13 26.976 0.000 . 1 . . . A 49 LEU CG . 25508 1 502 . 1 1 49 49 LEU CD1 C 13 25.747 0.000 . 2 . . . A 49 LEU CD1 . 25508 1 503 . 1 1 49 49 LEU CD2 C 13 23.493 0.000 . 2 . . . A 49 LEU CD2 . 25508 1 504 . 1 1 49 49 LEU N N 15 120.156 0.063 . 1 . . . A 49 LEU N . 25508 1 505 . 1 1 50 50 ILE H H 1 8.275 0.002 . 1 . . . A 50 ILE H . 25508 1 506 . 1 1 50 50 ILE HA H 1 3.487 0.007 . 1 . . . A 50 ILE HA . 25508 1 507 . 1 1 50 50 ILE HB H 1 1.855 0.000 . 1 . . . A 50 ILE HB . 25508 1 508 . 1 1 50 50 ILE HG12 H 1 1.769 0.000 . 2 . . . A 50 ILE HG12 . 25508 1 509 . 1 1 50 50 ILE HG13 H 1 1.012 0.000 . 2 . . . A 50 ILE HG13 . 25508 1 510 . 1 1 50 50 ILE HG21 H 1 0.917 0.000 . 1 . . . A 50 ILE MG . 25508 1 511 . 1 1 50 50 ILE HG22 H 1 0.917 0.000 . 1 . . . A 50 ILE MG . 25508 1 512 . 1 1 50 50 ILE HG23 H 1 0.917 0.000 . 1 . . . A 50 ILE MG . 25508 1 513 . 1 1 50 50 ILE HD11 H 1 0.807 0.004 . 1 . . . A 50 ILE MD . 25508 1 514 . 1 1 50 50 ILE HD12 H 1 0.807 0.004 . 1 . . . A 50 ILE MD . 25508 1 515 . 1 1 50 50 ILE HD13 H 1 0.807 0.004 . 1 . . . A 50 ILE MD . 25508 1 516 . 1 1 50 50 ILE C C 13 178.074 0.000 . 1 . . . A 50 ILE C . 25508 1 517 . 1 1 50 50 ILE CA C 13 65.734 0.001 . 1 . . . A 50 ILE CA . 25508 1 518 . 1 1 50 50 ILE CB C 13 38.622 0.054 . 1 . . . A 50 ILE CB . 25508 1 519 . 1 1 50 50 ILE CG1 C 13 30.518 0.015 . 1 . . . A 50 ILE CG1 . 25508 1 520 . 1 1 50 50 ILE CG2 C 13 16.896 0.042 . 1 . . . A 50 ILE CG2 . 25508 1 521 . 1 1 50 50 ILE CD1 C 13 14.482 0.078 . 1 . . . A 50 ILE CD1 . 25508 1 522 . 1 1 50 50 ILE N N 15 119.987 0.039 . 1 . . . A 50 ILE N . 25508 1 523 . 1 1 51 51 ASN H H 1 7.902 0.002 . 1 . . . A 51 ASN H . 25508 1 524 . 1 1 51 51 ASN HA H 1 4.493 0.000 . 1 . . . A 51 ASN HA . 25508 1 525 . 1 1 51 51 ASN HB2 H 1 2.826 0.000 . 2 . . . A 51 ASN HB2 . 25508 1 526 . 1 1 51 51 ASN HD21 H 1 6.871 0.000 . 2 . . . A 51 ASN HD21 . 25508 1 527 . 1 1 51 51 ASN HD22 H 1 7.554 0.001 . 2 . . . A 51 ASN HD22 . 25508 1 528 . 1 1 51 51 ASN C C 13 178.621 0.000 . 1 . . . A 51 ASN C . 25508 1 529 . 1 1 51 51 ASN CA C 13 55.787 0.031 . 1 . . . A 51 ASN CA . 25508 1 530 . 1 1 51 51 ASN CB C 13 38.273 0.042 . 1 . . . A 51 ASN CB . 25508 1 531 . 1 1 51 51 ASN CG C 13 175.882 0.001 . 1 . . . A 51 ASN CG . 25508 1 532 . 1 1 51 51 ASN N N 15 117.331 0.047 . 1 . . . A 51 ASN N . 25508 1 533 . 1 1 51 51 ASN ND2 N 15 112.297 0.007 . 1 . . . A 51 ASN ND2 . 25508 1 534 . 1 1 52 52 GLU H H 1 8.958 0.001 . 1 . . . A 52 GLU H . 25508 1 535 . 1 1 52 52 GLU HA H 1 4.006 0.000 . 1 . . . A 52 GLU HA . 25508 1 536 . 1 1 52 52 GLU HB2 H 1 2.119 0.000 . 2 . . . A 52 GLU HB2 . 25508 1 537 . 1 1 52 52 GLU HB3 H 1 2.278 0.000 . 2 . . . A 52 GLU HB3 . 25508 1 538 . 1 1 52 52 GLU HG2 H 1 2.527 0.000 . 2 . . . A 52 GLU HG2 . 25508 1 539 . 1 1 52 52 GLU HG3 H 1 2.600 0.000 . 2 . . . A 52 GLU HG3 . 25508 1 540 . 1 1 52 52 GLU C C 13 177.628 0.000 . 1 . . . A 52 GLU C . 25508 1 541 . 1 1 52 52 GLU CA C 13 59.034 0.040 . 1 . . . A 52 GLU CA . 25508 1 542 . 1 1 52 52 GLU CB C 13 29.714 0.000 . 1 . . . A 52 GLU CB . 25508 1 543 . 1 1 52 52 GLU CG C 13 33.791 0.000 . 1 . . . A 52 GLU CG . 25508 1 544 . 1 1 52 52 GLU N N 15 120.128 0.011 . 1 . . . A 52 GLU N . 25508 1 545 . 1 1 53 53 ASN H H 1 7.535 0.003 . 1 . . . A 53 ASN H . 25508 1 546 . 1 1 53 53 ASN HA H 1 4.666 0.000 . 1 . . . A 53 ASN HA . 25508 1 547 . 1 1 53 53 ASN HB2 H 1 2.541 0.000 . 2 . . . A 53 ASN HB2 . 25508 1 548 . 1 1 53 53 ASN HB3 H 1 2.662 0.000 . 2 . . . A 53 ASN HB3 . 25508 1 549 . 1 1 53 53 ASN HD21 H 1 7.331 0.001 . 2 . . . A 53 ASN HD21 . 25508 1 550 . 1 1 53 53 ASN HD22 H 1 7.524 0.000 . 2 . . . A 53 ASN HD22 . 25508 1 551 . 1 1 53 53 ASN C C 13 173.022 0.000 . 1 . . . A 53 ASN C . 25508 1 552 . 1 1 53 53 ASN CA C 13 53.416 0.054 . 1 . . . A 53 ASN CA . 25508 1 553 . 1 1 53 53 ASN CB C 13 38.938 0.052 . 1 . . . A 53 ASN CB . 25508 1 554 . 1 1 53 53 ASN CG C 13 177.232 0.001 . 1 . . . A 53 ASN CG . 25508 1 555 . 1 1 53 53 ASN N N 15 112.872 0.158 . 1 . . . A 53 ASN N . 25508 1 556 . 1 1 53 53 ASN ND2 N 15 114.277 0.021 . 1 . . . A 53 ASN ND2 . 25508 1 557 . 1 1 54 54 ARG H H 1 7.696 0.001 . 1 . . . A 54 ARG H . 25508 1 558 . 1 1 54 54 ARG HA H 1 3.975 0.000 . 1 . . . A 54 ARG HA . 25508 1 559 . 1 1 54 54 ARG HB2 H 1 1.849 0.000 . 2 . . . A 54 ARG HB2 . 25508 1 560 . 1 1 54 54 ARG HB3 H 1 1.550 0.000 . 2 . . . A 54 ARG HB3 . 25508 1 561 . 1 1 54 54 ARG HD2 H 1 3.168 0.002 . 2 . . . A 54 ARG HD2 . 25508 1 562 . 1 1 54 54 ARG C C 13 176.170 0.000 . 1 . . . A 54 ARG C . 25508 1 563 . 1 1 54 54 ARG CA C 13 56.615 0.026 . 1 . . . A 54 ARG CA . 25508 1 564 . 1 1 54 54 ARG CB C 13 27.180 0.159 . 1 . . . A 54 ARG CB . 25508 1 565 . 1 1 54 54 ARG CD C 13 43.324 0.000 . 1 . . . A 54 ARG CD . 25508 1 566 . 1 1 54 54 ARG N N 15 118.579 0.026 . 1 . . . A 54 ARG N . 25508 1 567 . 1 1 55 55 LEU H H 1 7.927 0.002 . 1 . . . A 55 LEU H . 25508 1 568 . 1 1 55 55 LEU HA H 1 4.097 0.002 . 1 . . . A 55 LEU HA . 25508 1 569 . 1 1 55 55 LEU HB2 H 1 1.205 0.000 . 2 . . . A 55 LEU HB2 . 25508 1 570 . 1 1 55 55 LEU HB3 H 1 1.671 0.000 . 2 . . . A 55 LEU HB3 . 25508 1 571 . 1 1 55 55 LEU HG H 1 1.571 0.004 . 1 . . . A 55 LEU HG . 25508 1 572 . 1 1 55 55 LEU HD11 H 1 0.894 0.001 . 2 . . . A 55 LEU MD1 . 25508 1 573 . 1 1 55 55 LEU HD12 H 1 0.894 0.001 . 2 . . . A 55 LEU MD1 . 25508 1 574 . 1 1 55 55 LEU HD13 H 1 0.894 0.001 . 2 . . . A 55 LEU MD1 . 25508 1 575 . 1 1 55 55 LEU HD21 H 1 0.667 0.000 . 2 . . . A 55 LEU MD2 . 25508 1 576 . 1 1 55 55 LEU HD22 H 1 0.667 0.000 . 2 . . . A 55 LEU MD2 . 25508 1 577 . 1 1 55 55 LEU HD23 H 1 0.667 0.000 . 2 . . . A 55 LEU MD2 . 25508 1 578 . 1 1 55 55 LEU C C 13 176.242 0.000 . 1 . . . A 55 LEU C . 25508 1 579 . 1 1 55 55 LEU CA C 13 55.099 0.040 . 1 . . . A 55 LEU CA . 25508 1 580 . 1 1 55 55 LEU CB C 13 42.694 0.033 . 1 . . . A 55 LEU CB . 25508 1 581 . 1 1 55 55 LEU CG C 13 27.058 0.000 . 1 . . . A 55 LEU CG . 25508 1 582 . 1 1 55 55 LEU CD1 C 13 25.793 0.024 . 2 . . . A 55 LEU CD1 . 25508 1 583 . 1 1 55 55 LEU CD2 C 13 22.651 0.000 . 2 . . . A 55 LEU CD2 . 25508 1 584 . 1 1 55 55 LEU N N 15 116.705 0.072 . 1 . . . A 55 LEU N . 25508 1 585 . 1 1 56 56 ASN H H 1 8.530 0.002 . 1 . . . A 56 ASN H . 25508 1 586 . 1 1 56 56 ASN HA H 1 4.708 0.000 . 1 . . . A 56 ASN HA . 25508 1 587 . 1 1 56 56 ASN HB2 H 1 2.789 0.000 . 2 . . . A 56 ASN HB2 . 25508 1 588 . 1 1 56 56 ASN HB3 H 1 3.108 0.000 . 2 . . . A 56 ASN HB3 . 25508 1 589 . 1 1 56 56 ASN HD21 H 1 6.987 0.001 . 2 . . . A 56 ASN HD21 . 25508 1 590 . 1 1 56 56 ASN HD22 H 1 7.724 0.000 . 2 . . . A 56 ASN HD22 . 25508 1 591 . 1 1 56 56 ASN C C 13 176.058 0.000 . 1 . . . A 56 ASN C . 25508 1 592 . 1 1 56 56 ASN CA C 13 51.440 0.019 . 1 . . . A 56 ASN CA . 25508 1 593 . 1 1 56 56 ASN CB C 13 38.554 0.057 . 1 . . . A 56 ASN CB . 25508 1 594 . 1 1 56 56 ASN CG C 13 177.514 0.001 . 1 . . . A 56 ASN CG . 25508 1 595 . 1 1 56 56 ASN N N 15 120.616 0.037 . 1 . . . A 56 ASN N . 25508 1 596 . 1 1 56 56 ASN ND2 N 15 111.483 0.014 . 1 . . . A 56 ASN ND2 . 25508 1 597 . 1 1 57 57 MET H H 1 8.628 0.001 . 1 . . . A 57 MET H . 25508 1 598 . 1 1 57 57 MET HA H 1 4.341 0.000 . 1 . . . A 57 MET HA . 25508 1 599 . 1 1 57 57 MET HB2 H 1 2.092 0.000 . 2 . . . A 57 MET HB2 . 25508 1 600 . 1 1 57 57 MET HB3 H 1 1.929 0.000 . 2 . . . A 57 MET HB3 . 25508 1 601 . 1 1 57 57 MET HG2 H 1 2.726 0.000 . 2 . . . A 57 MET HG2 . 25508 1 602 . 1 1 57 57 MET HG3 H 1 2.373 0.000 . 2 . . . A 57 MET HG3 . 25508 1 603 . 1 1 57 57 MET C C 13 176.694 0.000 . 1 . . . A 57 MET C . 25508 1 604 . 1 1 57 57 MET CA C 13 55.717 0.013 . 1 . . . A 57 MET CA . 25508 1 605 . 1 1 57 57 MET CB C 13 30.266 0.057 . 1 . . . A 57 MET CB . 25508 1 606 . 1 1 57 57 MET CG C 13 32.255 0.007 . 1 . . . A 57 MET CG . 25508 1 607 . 1 1 57 57 MET N N 15 121.659 0.025 . 1 . . . A 57 MET N . 25508 1 608 . 1 1 58 58 ALA H H 1 7.988 0.003 . 1 . . . A 58 ALA H . 25508 1 609 . 1 1 58 58 ALA HA H 1 4.267 0.000 . 1 . . . A 58 ALA HA . 25508 1 610 . 1 1 58 58 ALA HB1 H 1 1.369 0.000 . 1 . . . A 58 ALA MB . 25508 1 611 . 1 1 58 58 ALA HB2 H 1 1.369 0.000 . 1 . . . A 58 ALA MB . 25508 1 612 . 1 1 58 58 ALA HB3 H 1 1.369 0.000 . 1 . . . A 58 ALA MB . 25508 1 613 . 1 1 58 58 ALA C C 13 177.625 0.000 . 1 . . . A 58 ALA C . 25508 1 614 . 1 1 58 58 ALA CA C 13 52.643 0.045 . 1 . . . A 58 ALA CA . 25508 1 615 . 1 1 58 58 ALA CB C 13 18.667 0.018 . 1 . . . A 58 ALA CB . 25508 1 616 . 1 1 58 58 ALA N N 15 120.515 0.093 . 1 . . . A 58 ALA N . 25508 1 617 . 1 1 59 59 ASP H H 1 8.024 0.002 . 1 . . . A 59 ASP H . 25508 1 618 . 1 1 59 59 ASP CA C 13 50.871 0.000 . 1 . . . A 59 ASP CA . 25508 1 619 . 1 1 59 59 ASP CB C 13 42.450 0.000 . 1 . . . A 59 ASP CB . 25508 1 620 . 1 1 59 59 ASP N N 15 121.926 0.032 . 1 . . . A 59 ASP N . 25508 1 621 . 1 1 60 60 PRO HA H 1 4.186 0.001 . 1 . . . A 60 PRO HA . 25508 1 622 . 1 1 60 60 PRO HB2 H 1 2.016 0.000 . 2 . . . A 60 PRO HB2 . 25508 1 623 . 1 1 60 60 PRO HB3 H 1 2.420 0.006 . 2 . . . A 60 PRO HB3 . 25508 1 624 . 1 1 60 60 PRO HG2 H 1 2.097 0.000 . 2 . . . A 60 PRO HG2 . 25508 1 625 . 1 1 60 60 PRO HD3 H 1 4.105 0.001 . 2 . . . A 60 PRO HD3 . 25508 1 626 . 1 1 60 60 PRO C C 13 179.232 0.000 . 1 . . . A 60 PRO C . 25508 1 627 . 1 1 60 60 PRO CA C 13 65.347 0.094 . 1 . . . A 60 PRO CA . 25508 1 628 . 1 1 60 60 PRO CB C 13 32.399 0.045 . 1 . . . A 60 PRO CB . 25508 1 629 . 1 1 60 60 PRO CG C 13 27.432 0.000 . 1 . . . A 60 PRO CG . 25508 1 630 . 1 1 60 60 PRO CD C 13 51.431 0.000 . 1 . . . A 60 PRO CD . 25508 1 631 . 1 1 61 61 ARG H H 1 8.597 0.001 . 1 . . . A 61 ARG H . 25508 1 632 . 1 1 61 61 ARG HA H 1 4.107 0.002 . 1 . . . A 61 ARG HA . 25508 1 633 . 1 1 61 61 ARG HB2 H 1 1.883 0.000 . 2 . . . A 61 ARG HB2 . 25508 1 634 . 1 1 61 61 ARG HG2 H 1 1.697 0.000 . 2 . . . A 61 ARG HG2 . 25508 1 635 . 1 1 61 61 ARG HG3 H 1 1.740 0.003 . 2 . . . A 61 ARG HG3 . 25508 1 636 . 1 1 61 61 ARG HD2 H 1 3.242 0.001 . 2 . . . A 61 ARG HD2 . 25508 1 637 . 1 1 61 61 ARG HD3 H 1 3.199 0.000 . 2 . . . A 61 ARG HD3 . 25508 1 638 . 1 1 61 61 ARG C C 13 179.817 0.000 . 1 . . . A 61 ARG C . 25508 1 639 . 1 1 61 61 ARG CA C 13 59.098 0.004 . 1 . . . A 61 ARG CA . 25508 1 640 . 1 1 61 61 ARG CB C 13 29.670 0.004 . 1 . . . A 61 ARG CB . 25508 1 641 . 1 1 61 61 ARG CG C 13 27.400 0.000 . 1 . . . A 61 ARG CG . 25508 1 642 . 1 1 61 61 ARG CD C 13 43.202 0.011 . 1 . . . A 61 ARG CD . 25508 1 643 . 1 1 61 61 ARG N N 15 117.390 0.025 . 1 . . . A 61 ARG N . 25508 1 644 . 1 1 62 62 ALA H H 1 7.597 0.001 . 1 . . . A 62 ALA H . 25508 1 645 . 1 1 62 62 ALA HA H 1 4.201 0.000 . 1 . . . A 62 ALA HA . 25508 1 646 . 1 1 62 62 ALA HB1 H 1 1.640 0.000 . 1 . . . A 62 ALA MB . 25508 1 647 . 1 1 62 62 ALA HB2 H 1 1.640 0.000 . 1 . . . A 62 ALA MB . 25508 1 648 . 1 1 62 62 ALA HB3 H 1 1.640 0.000 . 1 . . . A 62 ALA MB . 25508 1 649 . 1 1 62 62 ALA C C 13 179.726 0.000 . 1 . . . A 62 ALA C . 25508 1 650 . 1 1 62 62 ALA CA C 13 55.011 0.017 . 1 . . . A 62 ALA CA . 25508 1 651 . 1 1 62 62 ALA CB C 13 19.251 0.014 . 1 . . . A 62 ALA CB . 25508 1 652 . 1 1 62 62 ALA N N 15 124.172 0.014 . 1 . . . A 62 ALA N . 25508 1 653 . 1 1 63 63 ARG H H 1 7.640 0.006 . 1 . . . A 63 ARG H . 25508 1 654 . 1 1 63 63 ARG HA H 1 3.985 0.000 . 1 . . . A 63 ARG HA . 25508 1 655 . 1 1 63 63 ARG HB2 H 1 1.959 0.000 . 2 . . . A 63 ARG HB2 . 25508 1 656 . 1 1 63 63 ARG HB3 H 1 2.007 0.000 . 2 . . . A 63 ARG HB3 . 25508 1 657 . 1 1 63 63 ARG HG2 H 1 1.854 0.000 . 2 . . . A 63 ARG HG2 . 25508 1 658 . 1 1 63 63 ARG HG3 H 1 1.567 0.000 . 2 . . . A 63 ARG HG3 . 25508 1 659 . 1 1 63 63 ARG HD2 H 1 3.216 0.000 . 2 . . . A 63 ARG HD2 . 25508 1 660 . 1 1 63 63 ARG HD3 H 1 3.377 0.004 . 2 . . . A 63 ARG HD3 . 25508 1 661 . 1 1 63 63 ARG C C 13 179.234 0.000 . 1 . . . A 63 ARG C . 25508 1 662 . 1 1 63 63 ARG CA C 13 60.029 0.070 . 1 . . . A 63 ARG CA . 25508 1 663 . 1 1 63 63 ARG CB C 13 29.806 0.039 . 1 . . . A 63 ARG CB . 25508 1 664 . 1 1 63 63 ARG CG C 13 28.259 0.000 . 1 . . . A 63 ARG CG . 25508 1 665 . 1 1 63 63 ARG CD C 13 43.530 0.057 . 1 . . . A 63 ARG CD . 25508 1 666 . 1 1 63 63 ARG N N 15 116.483 0.030 . 1 . . . A 63 ARG N . 25508 1 667 . 1 1 64 64 GLN H H 1 8.114 0.003 . 1 . . . A 64 GLN H . 25508 1 668 . 1 1 64 64 GLN HA H 1 4.095 0.000 . 1 . . . A 64 GLN HA . 25508 1 669 . 1 1 64 64 GLN HB3 H 1 2.184 0.001 . 2 . . . A 64 GLN HB3 . 25508 1 670 . 1 1 64 64 GLN HG2 H 1 2.459 0.000 . 2 . . . A 64 GLN HG2 . 25508 1 671 . 1 1 64 64 GLN HG3 H 1 2.501 0.000 . 2 . . . A 64 GLN HG3 . 25508 1 672 . 1 1 64 64 GLN HE21 H 1 7.480 0.001 . 2 . . . A 64 GLN HE21 . 25508 1 673 . 1 1 64 64 GLN HE22 H 1 6.883 0.001 . 2 . . . A 64 GLN HE22 . 25508 1 674 . 1 1 64 64 GLN C C 13 178.261 0.000 . 1 . . . A 64 GLN C . 25508 1 675 . 1 1 64 64 GLN CA C 13 59.183 0.006 . 1 . . . A 64 GLN CA . 25508 1 676 . 1 1 64 64 GLN CB C 13 28.266 0.051 . 1 . . . A 64 GLN CB . 25508 1 677 . 1 1 64 64 GLN CG C 13 33.941 0.000 . 1 . . . A 64 GLN CG . 25508 1 678 . 1 1 64 64 GLN CD C 13 179.981 0.000 . 1 . . . A 64 GLN CD . 25508 1 679 . 1 1 64 64 GLN N N 15 119.143 0.025 . 1 . . . A 64 GLN N . 25508 1 680 . 1 1 64 64 GLN NE2 N 15 111.524 0.029 . 1 . . . A 64 GLN NE2 . 25508 1 681 . 1 1 65 65 TYR H H 1 7.929 0.001 . 1 . . . A 65 TYR H . 25508 1 682 . 1 1 65 65 TYR HA H 1 4.321 0.000 . 1 . . . A 65 TYR HA . 25508 1 683 . 1 1 65 65 TYR HB3 H 1 3.260 0.000 . 2 . . . A 65 TYR HB3 . 25508 1 684 . 1 1 65 65 TYR HD1 H 1 7.067 0.000 . 3 . . . A 65 TYR HD1 . 25508 1 685 . 1 1 65 65 TYR HD2 H 1 7.067 0.000 . 3 . . . A 65 TYR HD2 . 25508 1 686 . 1 1 65 65 TYR HE1 H 1 6.658 0.000 . 3 . . . A 65 TYR HE1 . 25508 1 687 . 1 1 65 65 TYR HE2 H 1 6.658 0.000 . 3 . . . A 65 TYR HE2 . 25508 1 688 . 1 1 65 65 TYR C C 13 180.478 0.000 . 1 . . . A 65 TYR C . 25508 1 689 . 1 1 65 65 TYR CA C 13 61.407 0.009 . 1 . . . A 65 TYR CA . 25508 1 690 . 1 1 65 65 TYR CB C 13 37.831 0.002 . 1 . . . A 65 TYR CB . 25508 1 691 . 1 1 65 65 TYR CD1 C 13 133.381 0.000 . 3 . . . A 65 TYR CD1 . 25508 1 692 . 1 1 65 65 TYR CD2 C 13 133.381 0.000 . 3 . . . A 65 TYR CD2 . 25508 1 693 . 1 1 65 65 TYR CE1 C 13 118.124 0.000 . 3 . . . A 65 TYR CE1 . 25508 1 694 . 1 1 65 65 TYR CE2 C 13 118.124 0.000 . 3 . . . A 65 TYR CE2 . 25508 1 695 . 1 1 65 65 TYR N N 15 121.413 0.019 . 1 . . . A 65 TYR N . 25508 1 696 . 1 1 66 66 LEU H H 1 8.328 0.003 . 1 . . . A 66 LEU H . 25508 1 697 . 1 1 66 66 LEU HA H 1 3.870 0.003 . 1 . . . A 66 LEU HA . 25508 1 698 . 1 1 66 66 LEU HB2 H 1 1.897 0.000 . 2 . . . A 66 LEU HB2 . 25508 1 699 . 1 1 66 66 LEU HB3 H 1 1.786 0.000 . 2 . . . A 66 LEU HB3 . 25508 1 700 . 1 1 66 66 LEU HG H 1 1.923 0.000 . 1 . . . A 66 LEU HG . 25508 1 701 . 1 1 66 66 LEU HD11 H 1 0.895 0.001 . 2 . . . A 66 LEU MD1 . 25508 1 702 . 1 1 66 66 LEU HD12 H 1 0.895 0.001 . 2 . . . A 66 LEU MD1 . 25508 1 703 . 1 1 66 66 LEU HD13 H 1 0.895 0.001 . 2 . . . A 66 LEU MD1 . 25508 1 704 . 1 1 66 66 LEU HD21 H 1 0.904 0.000 . 2 . . . A 66 LEU MD2 . 25508 1 705 . 1 1 66 66 LEU HD22 H 1 0.904 0.000 . 2 . . . A 66 LEU MD2 . 25508 1 706 . 1 1 66 66 LEU HD23 H 1 0.904 0.000 . 2 . . . A 66 LEU MD2 . 25508 1 707 . 1 1 66 66 LEU C C 13 180.847 0.000 . 1 . . . A 66 LEU C . 25508 1 708 . 1 1 66 66 LEU CA C 13 57.959 0.065 . 1 . . . A 66 LEU CA . 25508 1 709 . 1 1 66 66 LEU CB C 13 41.522 0.032 . 1 . . . A 66 LEU CB . 25508 1 710 . 1 1 66 66 LEU CG C 13 27.261 0.087 . 1 . . . A 66 LEU CG . 25508 1 711 . 1 1 66 66 LEU CD1 C 13 23.736 0.006 . 2 . . . A 66 LEU CD1 . 25508 1 712 . 1 1 66 66 LEU CD2 C 13 25.315 0.000 . 2 . . . A 66 LEU CD2 . 25508 1 713 . 1 1 66 66 LEU N N 15 119.499 0.066 . 1 . . . A 66 LEU N . 25508 1 714 . 1 1 67 67 MET H H 1 8.480 0.003 . 1 . . . A 67 MET H . 25508 1 715 . 1 1 67 67 MET HA H 1 4.100 0.004 . 1 . . . A 67 MET HA . 25508 1 716 . 1 1 67 67 MET HB2 H 1 2.369 0.000 . 2 . . . A 67 MET HB2 . 25508 1 717 . 1 1 67 67 MET HB3 H 1 2.145 0.000 . 2 . . . A 67 MET HB3 . 25508 1 718 . 1 1 67 67 MET HG2 H 1 2.823 0.000 . 2 . . . A 67 MET HG2 . 25508 1 719 . 1 1 67 67 MET HG3 H 1 2.644 0.004 . 2 . . . A 67 MET HG3 . 25508 1 720 . 1 1 67 67 MET C C 13 178.402 0.000 . 1 . . . A 67 MET C . 25508 1 721 . 1 1 67 67 MET CA C 13 59.693 0.061 . 1 . . . A 67 MET CA . 25508 1 722 . 1 1 67 67 MET CB C 13 32.202 0.008 . 1 . . . A 67 MET CB . 25508 1 723 . 1 1 67 67 MET CG C 13 32.811 0.000 . 1 . . . A 67 MET CG . 25508 1 724 . 1 1 67 67 MET N N 15 122.316 0.042 . 1 . . . A 67 MET N . 25508 1 725 . 1 1 68 68 LYS H H 1 8.024 0.001 . 1 . . . A 68 LYS H . 25508 1 726 . 1 1 68 68 LYS HA H 1 4.160 0.000 . 1 . . . A 68 LYS HA . 25508 1 727 . 1 1 68 68 LYS HB2 H 1 1.868 0.000 . 2 . . . A 68 LYS HB2 . 25508 1 728 . 1 1 68 68 LYS HB3 H 1 1.986 0.000 . 2 . . . A 68 LYS HB3 . 25508 1 729 . 1 1 68 68 LYS HG2 H 1 1.513 0.000 . 2 . . . A 68 LYS HG2 . 25508 1 730 . 1 1 68 68 LYS HD3 H 1 1.698 0.003 . 2 . . . A 68 LYS HD3 . 25508 1 731 . 1 1 68 68 LYS HE3 H 1 2.926 0.000 . 2 . . . A 68 LYS HE3 . 25508 1 732 . 1 1 68 68 LYS C C 13 179.963 0.000 . 1 . . . A 68 LYS C . 25508 1 733 . 1 1 68 68 LYS CA C 13 58.857 0.037 . 1 . . . A 68 LYS CA . 25508 1 734 . 1 1 68 68 LYS CB C 13 31.276 0.036 . 1 . . . A 68 LYS CB . 25508 1 735 . 1 1 68 68 LYS CG C 13 24.788 0.031 . 1 . . . A 68 LYS CG . 25508 1 736 . 1 1 68 68 LYS CD C 13 28.347 0.070 . 1 . . . A 68 LYS CD . 25508 1 737 . 1 1 68 68 LYS CE C 13 41.684 0.000 . 1 . . . A 68 LYS CE . 25508 1 738 . 1 1 68 68 LYS N N 15 120.460 0.032 . 1 . . . A 68 LYS N . 25508 1 739 . 1 1 69 69 GLN H H 1 8.281 0.003 . 1 . . . A 69 GLN H . 25508 1 740 . 1 1 69 69 GLN HA H 1 3.858 0.001 . 1 . . . A 69 GLN HA . 25508 1 741 . 1 1 69 69 GLN HB2 H 1 1.971 0.000 . 2 . . . A 69 GLN HB2 . 25508 1 742 . 1 1 69 69 GLN HB3 H 1 2.229 0.000 . 2 . . . A 69 GLN HB3 . 25508 1 743 . 1 1 69 69 GLN HG3 H 1 1.858 0.000 . 2 . . . A 69 GLN HG3 . 25508 1 744 . 1 1 69 69 GLN HE21 H 1 7.105 0.000 . 2 . . . A 69 GLN HE21 . 25508 1 745 . 1 1 69 69 GLN HE22 H 1 6.761 0.000 . 2 . . . A 69 GLN HE22 . 25508 1 746 . 1 1 69 69 GLN C C 13 178.013 0.000 . 1 . . . A 69 GLN C . 25508 1 747 . 1 1 69 69 GLN CA C 13 58.097 0.089 . 1 . . . A 69 GLN CA . 25508 1 748 . 1 1 69 69 GLN CB C 13 27.601 0.044 . 1 . . . A 69 GLN CB . 25508 1 749 . 1 1 69 69 GLN CG C 13 33.308 0.007 . 1 . . . A 69 GLN CG . 25508 1 750 . 1 1 69 69 GLN CD C 13 179.201 0.001 . 1 . . . A 69 GLN CD . 25508 1 751 . 1 1 69 69 GLN N N 15 117.834 0.031 . 1 . . . A 69 GLN N . 25508 1 752 . 1 1 69 69 GLN NE2 N 15 111.178 0.011 . 1 . . . A 69 GLN NE2 . 25508 1 753 . 1 1 70 70 THR H H 1 8.245 0.002 . 1 . . . A 70 THR H . 25508 1 754 . 1 1 70 70 THR HA H 1 2.666 0.000 . 1 . . . A 70 THR HA . 25508 1 755 . 1 1 70 70 THR HB H 1 4.507 0.000 . 1 . . . A 70 THR HB . 25508 1 756 . 1 1 70 70 THR HG21 H 1 1.170 0.000 . 1 . . . A 70 THR MG . 25508 1 757 . 1 1 70 70 THR HG22 H 1 1.170 0.000 . 1 . . . A 70 THR MG . 25508 1 758 . 1 1 70 70 THR HG23 H 1 1.170 0.000 . 1 . . . A 70 THR MG . 25508 1 759 . 1 1 70 70 THR C C 13 175.189 0.000 . 1 . . . A 70 THR C . 25508 1 760 . 1 1 70 70 THR CA C 13 66.732 0.003 . 1 . . . A 70 THR CA . 25508 1 761 . 1 1 70 70 THR CB C 13 68.451 0.122 . 1 . . . A 70 THR CB . 25508 1 762 . 1 1 70 70 THR CG2 C 13 21.528 0.000 . 1 . . . A 70 THR CG2 . 25508 1 763 . 1 1 70 70 THR N N 15 119.066 0.022 . 1 . . . A 70 THR N . 25508 1 764 . 1 1 71 71 GLU H H 1 7.872 0.004 . 1 . . . A 71 GLU H . 25508 1 765 . 1 1 71 71 GLU HA H 1 3.873 0.001 . 1 . . . A 71 GLU HA . 25508 1 766 . 1 1 71 71 GLU HB2 H 1 2.210 0.016 . 2 . . . A 71 GLU HB2 . 25508 1 767 . 1 1 71 71 GLU HB3 H 1 2.266 0.000 . 2 . . . A 71 GLU HB3 . 25508 1 768 . 1 1 71 71 GLU HG3 H 1 2.311 0.000 . 2 . . . A 71 GLU HG3 . 25508 1 769 . 1 1 71 71 GLU C C 13 177.903 0.000 . 1 . . . A 71 GLU C . 25508 1 770 . 1 1 71 71 GLU CA C 13 60.325 0.060 . 1 . . . A 71 GLU CA . 25508 1 771 . 1 1 71 71 GLU CB C 13 30.065 0.028 . 1 . . . A 71 GLU CB . 25508 1 772 . 1 1 71 71 GLU CG C 13 36.621 0.000 . 1 . . . A 71 GLU CG . 25508 1 773 . 1 1 71 71 GLU N N 15 121.112 0.010 . 1 . . . A 71 GLU N . 25508 1 774 . 1 1 72 72 LYS H H 1 7.932 0.002 . 1 . . . A 72 LYS H . 25508 1 775 . 1 1 72 72 LYS HA H 1 3.853 0.000 . 1 . . . A 72 LYS HA . 25508 1 776 . 1 1 72 72 LYS HB3 H 1 1.738 0.006 . 2 . . . A 72 LYS HB3 . 25508 1 777 . 1 1 72 72 LYS HG3 H 1 1.415 0.010 . 2 . . . A 72 LYS HG3 . 25508 1 778 . 1 1 72 72 LYS HD3 H 1 1.590 0.000 . 2 . . . A 72 LYS HD3 . 25508 1 779 . 1 1 72 72 LYS HE3 H 1 2.902 0.000 . 2 . . . A 72 LYS HE3 . 25508 1 780 . 1 1 72 72 LYS C C 13 178.447 0.000 . 1 . . . A 72 LYS C . 25508 1 781 . 1 1 72 72 LYS CA C 13 59.199 0.002 . 1 . . . A 72 LYS CA . 25508 1 782 . 1 1 72 72 LYS CB C 13 32.705 0.028 . 1 . . . A 72 LYS CB . 25508 1 783 . 1 1 72 72 LYS CG C 13 25.124 0.024 . 1 . . . A 72 LYS CG . 25508 1 784 . 1 1 72 72 LYS CD C 13 29.531 0.000 . 1 . . . A 72 LYS CD . 25508 1 785 . 1 1 72 72 LYS CE C 13 41.932 0.000 . 1 . . . A 72 LYS CE . 25508 1 786 . 1 1 72 72 LYS N N 15 118.112 0.022 . 1 . . . A 72 LYS N . 25508 1 787 . 1 1 73 73 TYR H H 1 7.800 0.003 . 1 . . . A 73 TYR H . 25508 1 788 . 1 1 73 73 TYR HA H 1 3.704 0.000 . 1 . . . A 73 TYR HA . 25508 1 789 . 1 1 73 73 TYR HB2 H 1 1.826 0.000 . 2 . . . A 73 TYR HB2 . 25508 1 790 . 1 1 73 73 TYR HB3 H 1 2.495 0.000 . 2 . . . A 73 TYR HB3 . 25508 1 791 . 1 1 73 73 TYR C C 13 176.953 0.000 . 1 . . . A 73 TYR C . 25508 1 792 . 1 1 73 73 TYR CA C 13 61.540 0.060 . 1 . . . A 73 TYR CA . 25508 1 793 . 1 1 73 73 TYR CB C 13 38.266 0.049 . 1 . . . A 73 TYR CB . 25508 1 794 . 1 1 73 73 TYR N N 15 119.703 0.065 . 1 . . . A 73 TYR N . 25508 1 795 . 1 1 74 74 PHE H H 1 7.139 0.002 . 1 . . . A 74 PHE H . 25508 1 796 . 1 1 74 74 PHE HA H 1 3.886 0.000 . 1 . . . A 74 PHE HA . 25508 1 797 . 1 1 74 74 PHE HB2 H 1 1.561 0.000 . 2 . . . A 74 PHE HB2 . 25508 1 798 . 1 1 74 74 PHE HB3 H 1 1.665 0.000 . 2 . . . A 74 PHE HB3 . 25508 1 799 . 1 1 74 74 PHE C C 13 176.300 0.000 . 1 . . . A 74 PHE C . 25508 1 800 . 1 1 74 74 PHE CA C 13 61.784 0.088 . 1 . . . A 74 PHE CA . 25508 1 801 . 1 1 74 74 PHE CB C 13 39.690 0.064 . 1 . . . A 74 PHE CB . 25508 1 802 . 1 1 74 74 PHE N N 15 111.749 0.031 . 1 . . . A 74 PHE N . 25508 1 803 . 1 1 75 75 PHE H H 1 8.275 0.001 . 1 . . . A 75 PHE H . 25508 1 804 . 1 1 75 75 PHE HA H 1 5.009 0.000 . 1 . . . A 75 PHE HA . 25508 1 805 . 1 1 75 75 PHE HB2 H 1 2.806 0.000 . 2 . . . A 75 PHE HB2 . 25508 1 806 . 1 1 75 75 PHE HB3 H 1 3.422 0.000 . 2 . . . A 75 PHE HB3 . 25508 1 807 . 1 1 75 75 PHE HD1 H 1 7.264 0.000 . 3 . . . A 75 PHE HD1 . 25508 1 808 . 1 1 75 75 PHE HD2 H 1 7.264 0.000 . 3 . . . A 75 PHE HD2 . 25508 1 809 . 1 1 75 75 PHE HE1 H 1 6.985 0.000 . 3 . . . A 75 PHE HE1 . 25508 1 810 . 1 1 75 75 PHE HE2 H 1 6.985 0.000 . 3 . . . A 75 PHE HE2 . 25508 1 811 . 1 1 75 75 PHE C C 13 176.448 0.000 . 1 . . . A 75 PHE C . 25508 1 812 . 1 1 75 75 PHE CA C 13 56.575 0.026 . 1 . . . A 75 PHE CA . 25508 1 813 . 1 1 75 75 PHE CB C 13 40.353 0.013 . 1 . . . A 75 PHE CB . 25508 1 814 . 1 1 75 75 PHE CD1 C 13 132.571 0.000 . 3 . . . A 75 PHE CD1 . 25508 1 815 . 1 1 75 75 PHE CD2 C 13 132.571 0.000 . 3 . . . A 75 PHE CD2 . 25508 1 816 . 1 1 75 75 PHE CE1 C 13 130.033 0.000 . 3 . . . A 75 PHE CE1 . 25508 1 817 . 1 1 75 75 PHE CE2 C 13 130.033 0.000 . 3 . . . A 75 PHE CE2 . 25508 1 818 . 1 1 75 75 PHE N N 15 114.845 0.024 . 1 . . . A 75 PHE N . 25508 1 819 . 1 1 76 76 GLY H H 1 7.836 0.002 . 1 . . . A 76 GLY H . 25508 1 820 . 1 1 76 76 GLY HA3 H 1 4.025 0.000 . 2 . . . A 76 GLY HA3 . 25508 1 821 . 1 1 76 76 GLY C C 13 173.602 0.000 . 1 . . . A 76 GLY C . 25508 1 822 . 1 1 76 76 GLY CA C 13 45.375 0.017 . 1 . . . A 76 GLY CA . 25508 1 823 . 1 1 76 76 GLY N N 15 109.977 0.009 . 1 . . . A 76 GLY N . 25508 1 824 . 1 1 77 77 GLU H H 1 8.445 0.002 . 1 . . . A 77 GLU H . 25508 1 825 . 1 1 77 77 GLU HA H 1 4.259 0.000 . 1 . . . A 77 GLU HA . 25508 1 826 . 1 1 77 77 GLU HB2 H 1 2.012 0.000 . 2 . . . A 77 GLU HB2 . 25508 1 827 . 1 1 77 77 GLU HB3 H 1 1.860 0.000 . 2 . . . A 77 GLU HB3 . 25508 1 828 . 1 1 77 77 GLU HG3 H 1 2.193 0.000 . 2 . . . A 77 GLU HG3 . 25508 1 829 . 1 1 77 77 GLU C C 13 176.925 0.000 . 1 . . . A 77 GLU C . 25508 1 830 . 1 1 77 77 GLU CA C 13 56.647 0.022 . 1 . . . A 77 GLU CA . 25508 1 831 . 1 1 77 77 GLU CB C 13 30.694 0.003 . 1 . . . A 77 GLU CB . 25508 1 832 . 1 1 77 77 GLU CG C 13 36.425 0.000 . 1 . . . A 77 GLU CG . 25508 1 833 . 1 1 77 77 GLU N N 15 120.068 0.021 . 1 . . . A 77 GLU N . 25508 1 834 . 1 1 78 78 GLY H H 1 8.457 0.001 . 1 . . . A 78 GLY H . 25508 1 835 . 1 1 78 78 GLY HA3 H 1 3.894 0.000 . 2 . . . A 78 GLY HA3 . 25508 1 836 . 1 1 78 78 GLY C C 13 174.241 0.000 . 1 . . . A 78 GLY C . 25508 1 837 . 1 1 78 78 GLY CA C 13 45.368 0.016 . 1 . . . A 78 GLY CA . 25508 1 838 . 1 1 78 78 GLY N N 15 110.135 0.049 . 1 . . . A 78 GLY N . 25508 1 839 . 1 1 79 79 ALA H H 1 8.195 0.000 . 1 . . . A 79 ALA H . 25508 1 840 . 1 1 79 79 ALA HA H 1 4.208 0.000 . 1 . . . A 79 ALA HA . 25508 1 841 . 1 1 79 79 ALA HB1 H 1 1.313 0.000 . 1 . . . A 79 ALA MB . 25508 1 842 . 1 1 79 79 ALA HB2 H 1 1.313 0.000 . 1 . . . A 79 ALA MB . 25508 1 843 . 1 1 79 79 ALA HB3 H 1 1.313 0.000 . 1 . . . A 79 ALA MB . 25508 1 844 . 1 1 79 79 ALA C C 13 177.657 0.000 . 1 . . . A 79 ALA C . 25508 1 845 . 1 1 79 79 ALA CA C 13 52.782 0.035 . 1 . . . A 79 ALA CA . 25508 1 846 . 1 1 79 79 ALA CB C 13 19.145 0.014 . 1 . . . A 79 ALA CB . 25508 1 847 . 1 1 79 79 ALA N N 15 123.773 0.024 . 1 . . . A 79 ALA N . 25508 1 848 . 1 1 80 80 ASP H H 1 8.347 0.002 . 1 . . . A 80 ASP H . 25508 1 849 . 1 1 80 80 ASP HA H 1 4.473 0.000 . 1 . . . A 80 ASP HA . 25508 1 850 . 1 1 80 80 ASP HB3 H 1 2.614 0.000 . 2 . . . A 80 ASP HB3 . 25508 1 851 . 1 1 80 80 ASP C C 13 176.374 0.000 . 1 . . . A 80 ASP C . 25508 1 852 . 1 1 80 80 ASP CA C 13 54.383 0.018 . 1 . . . A 80 ASP CA . 25508 1 853 . 1 1 80 80 ASP CB C 13 40.940 0.015 . 1 . . . A 80 ASP CB . 25508 1 854 . 1 1 80 80 ASP N N 15 118.833 0.031 . 1 . . . A 80 ASP N . 25508 1 855 . 1 1 81 81 GLN H H 1 8.188 0.000 . 1 . . . A 81 GLN H . 25508 1 856 . 1 1 81 81 GLN HA H 1 4.225 0.009 . 1 . . . A 81 GLN HA . 25508 1 857 . 1 1 81 81 GLN HB2 H 1 1.909 0.000 . 2 . . . A 81 GLN HB2 . 25508 1 858 . 1 1 81 81 GLN HB3 H 1 2.077 0.000 . 2 . . . A 81 GLN HB3 . 25508 1 859 . 1 1 81 81 GLN HG3 H 1 2.280 0.000 . 2 . . . A 81 GLN HG3 . 25508 1 860 . 1 1 81 81 GLN HE21 H 1 7.477 0.001 . 2 . . . A 81 GLN HE21 . 25508 1 861 . 1 1 81 81 GLN HE22 H 1 6.782 0.001 . 2 . . . A 81 GLN HE22 . 25508 1 862 . 1 1 81 81 GLN C C 13 176.029 0.000 . 1 . . . A 81 GLN C . 25508 1 863 . 1 1 81 81 GLN CA C 13 55.969 0.029 . 1 . . . A 81 GLN CA . 25508 1 864 . 1 1 81 81 GLN CB C 13 29.242 0.044 . 1 . . . A 81 GLN CB . 25508 1 865 . 1 1 81 81 GLN CG C 13 33.776 0.005 . 1 . . . A 81 GLN CG . 25508 1 866 . 1 1 81 81 GLN CD C 13 180.498 0.007 . 1 . . . A 81 GLN CD . 25508 1 867 . 1 1 81 81 GLN N N 15 120.376 0.037 . 1 . . . A 81 GLN N . 25508 1 868 . 1 1 81 81 GLN NE2 N 15 112.556 0.023 . 1 . . . A 81 GLN NE2 . 25508 1 869 . 1 1 82 82 ALA H H 1 8.307 0.002 . 1 . . . A 82 ALA H . 25508 1 870 . 1 1 82 82 ALA HA H 1 4.271 0.000 . 1 . . . A 82 ALA HA . 25508 1 871 . 1 1 82 82 ALA HB1 H 1 1.360 0.000 . 1 . . . A 82 ALA MB . 25508 1 872 . 1 1 82 82 ALA HB2 H 1 1.360 0.000 . 1 . . . A 82 ALA MB . 25508 1 873 . 1 1 82 82 ALA HB3 H 1 1.360 0.000 . 1 . . . A 82 ALA MB . 25508 1 874 . 1 1 82 82 ALA C C 13 178.011 0.000 . 1 . . . A 82 ALA C . 25508 1 875 . 1 1 82 82 ALA CA C 13 52.680 0.007 . 1 . . . A 82 ALA CA . 25508 1 876 . 1 1 82 82 ALA CB C 13 19.023 0.014 . 1 . . . A 82 ALA CB . 25508 1 877 . 1 1 82 82 ALA N N 15 124.734 0.043 . 1 . . . A 82 ALA N . 25508 1 878 . 1 1 83 83 SER H H 1 8.269 0.000 . 1 . . . A 83 SER H . 25508 1 879 . 1 1 83 83 SER HA H 1 4.368 0.000 . 1 . . . A 83 SER HA . 25508 1 880 . 1 1 83 83 SER HB3 H 1 3.831 0.000 . 2 . . . A 83 SER HB3 . 25508 1 881 . 1 1 83 83 SER C C 13 175.141 0.000 . 1 . . . A 83 SER C . 25508 1 882 . 1 1 83 83 SER CA C 13 58.843 0.001 . 1 . . . A 83 SER CA . 25508 1 883 . 1 1 83 83 SER CB C 13 63.849 0.009 . 1 . . . A 83 SER CB . 25508 1 884 . 1 1 83 83 SER N N 15 114.999 0.031 . 1 . . . A 83 SER N . 25508 1 885 . 1 1 84 84 GLY H H 1 8.324 0.001 . 1 . . . A 84 GLY H . 25508 1 886 . 1 1 84 84 GLY HA3 H 1 3.899 0.000 . 2 . . . A 84 GLY HA3 . 25508 1 887 . 1 1 84 84 GLY C C 13 173.457 0.000 . 1 . . . A 84 GLY C . 25508 1 888 . 1 1 84 84 GLY CA C 13 45.168 0.021 . 1 . . . A 84 GLY CA . 25508 1 889 . 1 1 84 84 GLY N N 15 110.722 0.027 . 1 . . . A 84 GLY N . 25508 1 890 . 1 1 85 85 TYR H H 1 7.982 0.001 . 1 . . . A 85 TYR H . 25508 1 891 . 1 1 85 85 TYR HA H 1 4.395 0.000 . 1 . . . A 85 TYR HA . 25508 1 892 . 1 1 85 85 TYR HB2 H 1 2.914 0.000 . 2 . . . A 85 TYR HB2 . 25508 1 893 . 1 1 85 85 TYR HB3 H 1 2.733 0.000 . 2 . . . A 85 TYR HB3 . 25508 1 894 . 1 1 85 85 TYR HD1 H 1 6.955 0.000 . 3 . . . A 85 TYR HD1 . 25508 1 895 . 1 1 85 85 TYR HD2 H 1 6.955 0.000 . 3 . . . A 85 TYR HD2 . 25508 1 896 . 1 1 85 85 TYR HE1 H 1 6.688 0.000 . 3 . . . A 85 TYR HE1 . 25508 1 897 . 1 1 85 85 TYR HE2 H 1 6.688 0.000 . 3 . . . A 85 TYR HE2 . 25508 1 898 . 1 1 85 85 TYR C C 13 174.866 0.000 . 1 . . . A 85 TYR C . 25508 1 899 . 1 1 85 85 TYR CA C 13 58.433 0.012 . 1 . . . A 85 TYR CA . 25508 1 900 . 1 1 85 85 TYR CB C 13 38.856 0.004 . 1 . . . A 85 TYR CB . 25508 1 901 . 1 1 85 85 TYR CD1 C 13 133.101 0.000 . 3 . . . A 85 TYR CD1 . 25508 1 902 . 1 1 85 85 TYR CD2 C 13 133.101 0.000 . 3 . . . A 85 TYR CD2 . 25508 1 903 . 1 1 85 85 TYR CE1 C 13 117.784 0.000 . 3 . . . A 85 TYR CE1 . 25508 1 904 . 1 1 85 85 TYR CE2 C 13 117.784 0.000 . 3 . . . A 85 TYR CE2 . 25508 1 905 . 1 1 85 85 TYR N N 15 121.054 0.038 . 1 . . . A 85 TYR N . 25508 1 906 . 1 1 86 86 VAL H H 1 7.734 0.001 . 1 . . . A 86 VAL H . 25508 1 907 . 1 1 86 86 VAL CA C 13 58.815 0.000 . 1 . . . A 86 VAL CA . 25508 1 908 . 1 1 86 86 VAL CB C 13 33.360 0.000 . 1 . . . A 86 VAL CB . 25508 1 909 . 1 1 86 86 VAL N N 15 127.973 0.052 . 1 . . . A 86 VAL N . 25508 1 910 . 1 1 88 88 PRO HA H 1 4.320 0.000 . 1 . . . A 88 PRO HA . 25508 1 911 . 1 1 88 88 PRO HB2 H 1 2.227 0.000 . 2 . . . A 88 PRO HB2 . 25508 1 912 . 1 1 88 88 PRO HB3 H 1 1.864 0.000 . 2 . . . A 88 PRO HB3 . 25508 1 913 . 1 1 88 88 PRO HG2 H 1 1.970 0.000 . 2 . . . A 88 PRO HG2 . 25508 1 914 . 1 1 88 88 PRO HD2 H 1 3.761 0.000 . 2 . . . A 88 PRO HD2 . 25508 1 915 . 1 1 88 88 PRO HD3 H 1 3.584 0.000 . 2 . . . A 88 PRO HD3 . 25508 1 916 . 1 1 88 88 PRO C C 13 176.654 0.000 . 1 . . . A 88 PRO C . 25508 1 917 . 1 1 88 88 PRO CA C 13 62.735 0.071 . 1 . . . A 88 PRO CA . 25508 1 918 . 1 1 88 88 PRO CB C 13 32.007 0.000 . 1 . . . A 88 PRO CB . 25508 1 919 . 1 1 88 88 PRO CG C 13 27.395 0.076 . 1 . . . A 88 PRO CG . 25508 1 920 . 1 1 88 88 PRO CD C 13 50.634 0.000 . 1 . . . A 88 PRO CD . 25508 1 921 . 1 1 89 89 ALA H H 1 8.332 0.001 . 1 . . . A 89 ALA H . 25508 1 922 . 1 1 89 89 ALA HA H 1 4.213 0.000 . 1 . . . A 89 ALA HA . 25508 1 923 . 1 1 89 89 ALA HB1 H 1 1.330 0.000 . 1 . . . A 89 ALA MB . 25508 1 924 . 1 1 89 89 ALA HB2 H 1 1.330 0.000 . 1 . . . A 89 ALA MB . 25508 1 925 . 1 1 89 89 ALA HB3 H 1 1.330 0.000 . 1 . . . A 89 ALA MB . 25508 1 926 . 1 1 89 89 ALA C C 13 177.739 0.000 . 1 . . . A 89 ALA C . 25508 1 927 . 1 1 89 89 ALA CA C 13 52.564 0.047 . 1 . . . A 89 ALA CA . 25508 1 928 . 1 1 89 89 ALA CB C 13 19.103 0.010 . 1 . . . A 89 ALA CB . 25508 1 929 . 1 1 89 89 ALA N N 15 124.497 0.017 . 1 . . . A 89 ALA N . 25508 1 930 . 1 1 90 90 GLN H H 1 8.338 0.001 . 1 . . . A 90 GLN H . 25508 1 931 . 1 1 90 90 GLN HA H 1 4.301 0.000 . 1 . . . A 90 GLN HA . 25508 1 932 . 1 1 90 90 GLN HB2 H 1 1.927 0.000 . 2 . . . A 90 GLN HB2 . 25508 1 933 . 1 1 90 90 GLN HB3 H 1 2.090 0.000 . 2 . . . A 90 GLN HB3 . 25508 1 934 . 1 1 90 90 GLN HG3 H 1 2.318 0.000 . 2 . . . A 90 GLN HG3 . 25508 1 935 . 1 1 90 90 GLN HE21 H 1 7.551 0.000 . 2 . . . A 90 GLN HE21 . 25508 1 936 . 1 1 90 90 GLN HE22 H 1 6.822 0.001 . 2 . . . A 90 GLN HE22 . 25508 1 937 . 1 1 90 90 GLN C C 13 175.302 0.000 . 1 . . . A 90 GLN C . 25508 1 938 . 1 1 90 90 GLN CA C 13 55.717 0.006 . 1 . . . A 90 GLN CA . 25508 1 939 . 1 1 90 90 GLN CB C 13 29.764 0.016 . 1 . . . A 90 GLN CB . 25508 1 940 . 1 1 90 90 GLN CG C 13 33.770 0.000 . 1 . . . A 90 GLN CG . 25508 1 941 . 1 1 90 90 GLN CD C 13 180.767 0.000 . 1 . . . A 90 GLN CD . 25508 1 942 . 1 1 90 90 GLN N N 15 119.712 0.056 . 1 . . . A 90 GLN N . 25508 1 943 . 1 1 90 90 GLN NE2 N 15 112.590 0.029 . 1 . . . A 90 GLN NE2 . 25508 1 944 . 1 1 91 91 GLY H H 1 7.996 0.001 . 1 . . . A 91 GLY H . 25508 1 945 . 1 1 91 91 GLY CA C 13 46.048 0.000 . 1 . . . A 91 GLY CA . 25508 1 946 . 1 1 91 91 GLY N N 15 116.654 0.041 . 1 . . . A 91 GLY N . 25508 1 stop_ save_